Kimchi is a web management tool to manage Kernel-based Virtual Machine (KVM) infrastructure. Developed with HTML5, Kimchi is developed to intuitively manage KVM guests, create storage pools, manage network interfaces (bridges, VLANs, NAT), and perform other related tasks. The name is an extended acronym for KVM infrastructure management. It is an Apache-licensed project hosted on GitHub, and incubated by oVirt.org.
Cognitive computing
Cognitive computing refers to technology platforms that, broadly speaking, are based on the scientific disciplines of artificial intelligence and signal processing. These platforms encompass machine learning, reasoning, natural language processing, speech recognition and vision (object recognition), human–computer interaction, dialog and narrative generation, among other technologies. == Definition == At present, there is no widely agreed upon definition for cognitive computing in either academia or industry. In general, the term cognitive computing has been used to refer to new hardware and/or software that mimics the functioning of the human brain (2004). In this sense, cognitive computing is a new type of computing with the goal of more accurate models of how the human brain/mind senses, reasons, and responds to stimulus. Cognitive computing applications link data analysis and adaptive page displays (AUI) to adjust content for a particular type of audience. As such, cognitive computing hardware and applications strive to be more affective and more influential by design. The term "cognitive system" also applies to any artificial construct able to perform a cognitive process where a cognitive process is the transformation of data, information, knowledge, or wisdom to a new level in the DIKW Pyramid. While many cognitive systems employ techniques having their origination in artificial intelligence research, cognitive systems, themselves, may not be artificially intelligent. For example, a neural network trained to recognize cancer on an MRI scan may achieve a higher success rate than a human doctor. This system is certainly a cognitive system but is not artificially intelligent. Cognitive systems may be engineered to feed on dynamic data in real-time, or near real-time, and may draw on multiple sources of information, including both structured and unstructured digital information, as well as sensory inputs (visual, gestural, auditory, or sensor-provided). == Cognitive analytics == Cognitive computing-branded technology platforms typically specialize in the processing and analysis of large, unstructured datasets. == Applications == Education Even if cognitive computing can not take the place of teachers, it can still be a heavy driving force in the education of students. Cognitive computing being used in the classroom is applied by essentially having an assistant that is personalized for each individual student. This cognitive assistant can relieve the stress that teachers face while teaching students, while also enhancing the student's learning experience over all. Teachers may not be able to pay each and every student individual attention, this being the place that cognitive computers fill the gap. Some students may need a little more help with a particular subject. For many students, Human interaction between student and teacher can cause anxiety and can be uncomfortable. With the help of Cognitive Computer tutors, students will not have to face their uneasiness and can gain the confidence to learn and do well in the classroom. While a student is in class with their personalized assistant, this assistant can develop various techniques, like creating lesson plans, to tailor and aid the student and their needs. Healthcare Numerous tech companies are in the process of developing technology that involves cognitive computing that can be used in the medical field. The ability to classify and identify is one of the main goals of these cognitive devices. This trait can be very helpful in the study of identifying carcinogens. This cognitive system that can detect would be able to assist the examiner in interpreting countless numbers of documents in a lesser amount of time than if they did not use Cognitive Computer technology. This technology can also evaluate information about the patient, looking through every medical record in depth, searching for indications that can be the source of their problems. Commerce Together with Artificial Intelligence, it has been used in warehouse management systems to collect, store, organize and analyze all related supplier data. All these aims at improving efficiency, enabling faster decision-making, monitoring inventory and fraud detection Human Cognitive Augmentation In situations where humans are using or working collaboratively with cognitive systems, called a human/cog ensemble, results achieved by the ensemble are superior to results obtainable by the human working alone. Therefore, the human is cognitively augmented. In cases where the human/cog ensemble achieves results at, or superior to, the level of a human expert then the ensemble has achieved synthetic expertise. In a human/cog ensemble, the "cog" is a cognitive system employing virtually any kind of cognitive computing technology. Other use cases Speech recognition Sentiment analysis Face detection Risk assessment Fraud detection Behavioral recommendations == Industry work == Cognitive computing in conjunction with big data and algorithms that comprehend customer needs, can be a major advantage in economic decision making. The powers of cognitive computing and artificial intelligence hold the potential to affect almost every task that humans are capable of performing. This can negatively affect employment for humans, as there would be no such need for human labor anymore. It would also increase the inequality of wealth; the people at the head of the cognitive computing industry would grow significantly richer, while workers without ongoing, reliable employment would become less well off. The more industries start to use cognitive computing, the more difficult it will be for humans to compete. Increased use of the technology will also increase the amount of work that AI-driven robots and machines can perform. The influence of competitive individuals in conjunction with artificial intelligence/cognitive computing has the potential to change the course of humankind.
Query language
A query language, also known as data query language or database query language (DQL), is a computer language used to make queries in databases and information systems. In database systems, query languages rely on strict theory to retrieve information. A well known example is the Structured Query Language (SQL). == Types == Broadly, query languages can be classified according to whether they are database query languages or information retrieval query languages. The difference is that a database query language attempts to give factual answers to factual questions, while an information retrieval query language attempts to find documents containing information that is relevant to an area of inquiry. Other types of query languages include: Full-text. The simplest query language is treating all terms as bag of words that are to be matched with the postings in the inverted index and where subsequently ranking models are applied to retrieve the most relevant documents. Only tokens are defined in the CFG. Web search engines often use this approach. Boolean. A query language that also supports the use of the Boolean operators AND, OR, NOT. Structured. A language that supports searching within (a combination of) fields when a document is structured and has been indexed using its document structure. Natural language. A query language that supports natural language by parsing the natural language query to a form that can be best used to retrieve relevant documents, for example with Question answering systems or conversational search. == Examples == Attempto Controlled English is a query language that is also a controlled natural language. AQL is a query language for the ArangoDB native multi-model database system. .QL is a proprietary object-oriented query language for querying relational databases; successor of Datalog. CodeQL is the analysis engine used by developers to automate security checks, and by security researchers to perform variant analysis on GitHub. Contextual Query Language (CQL) a formal language for representing queries to information retrieval systems such as web indexes or bibliographic catalogues. Cypher is a query language for the Neo4j graph database. DMX is a query language for data mining models. Datalog is a query language for deductive databases. F-logic is a declarative object-oriented language for deductive databases and knowledge representation. FQL enables you to use a SQL-style interface to query the data exposed by the Graph API. It provides advanced features not available in the Graph API. Gellish English is a language that can be used for queries in Gellish English Databases, for dialogues (requests and responses) as well as for information modeling and knowledge modeling. Gremlin is an Apache Software Foundation graph traversal language for OLTP and OLAP graph systems. GraphQL is a data query language developed by Facebook as an alternate to REST and ad-hoc webservice architectures. HTSQL is a query language that translates HTTP queries to SQL. ISBL is a query language for PRTV, one of the earliest relational database management systems. Jaql is a functional data processing and query language most commonly used for JSON query processing. JPQL is a query language defined as part of Jakarta Persistence (used in Java applications to make queries to a relational DB using entity objects instead of DB tables). jq is a functional programming language often used for processing queries against one or more JSON documents, including very large ones. JSONiq is a declarative query language designed for collections of JSON documents. KQL (Kusto Query Language), a query language by Microsoft used in Azure Data Explorer LDAP is an application protocol for querying and modifying directory services running over TCP/IP. LogiQL is a variant of Datalog and is the query language for the LogicBlox system. M Formula language, a mashup query language used in Microsoft's Power Query. MQL is a cheminformatics query language for a substructure search allowing beside nominal properties also numerical properties. MDX is a query language for OLAP databases. N1QL is a Couchbase's query language finding data in Couchbase Servers. Object Query Language OCL (Object Constraint Language). Despite its name, OCL is also an object query language and an OMG standard. OPath, intended for use in querying WinFS Stores. Poliqarp Query Language is a special query language designed to analyze annotated text. Used in the Poliqarp search engine. PQL is a special-purpose programming language for managing process models based on information about scenarios that these models describe. PRQL PRQL (Pipelined Relational Query Language) is a modern language for transforming data. Consists of a curated set of orthogonal transformations, which are combined together to form a pipeline. PTQL based on relational queries over program traces, allowing programmers to write expressive, declarative queries about program behavior. QUEL is a relational database access language, similar in most ways to SQL. RDQL is a RDF query language. SMARTS is the cheminformatics standard for a substructure search. SPARQL is a query language for RDF graphs. SQL is a well-known query language and data manipulation language for relational databases. XQuery is a query language for XML data sources. XPath is a declarative language for navigating XML documents. YQL is an SQL-like query language created by Yahoo!. Search engine query languages, e.g., as used by Google. or Bing
Artificial empathy
Artificial empathy or computational empathy is the development of AI systems—such as companion robots or virtual agents—that can detect emotions and respond to them in an empathic way. Although such technology can be perceived as scary or threatening, it could also have a significant advantage over humans for roles in which emotional expression can be important, such as in the health care sector. An October 2025 review and meta-analysis in the British Medical Bulletin found that AI chatbots were rated as showing more empathy than human healthcare professionals in 13 of 15 studies that compared them. Care-givers who perform emotional labor above and beyond the requirements of paid labor can experience chronic stress or burnout, and can become desensitized to patients. Artificial empathy could also help the socialization of care-givers, or serve as role model for emotional detachment. A broader definition of artificial empathy is "the ability of nonhuman models to predict a person's internal state (e.g., cognitive, affective, physical) given the signals (s)he emits (e.g., facial expression, voice, gesture) or to predict a person's reaction (including, but not limited to internal states) when he or she is exposed to a given set of stimuli (e.g., facial expression, voice, gesture, graphics, music, etc.)". A 2025 study reported that some multimodal large language models can recognize basic facial expressions with human-level accuracy on a commonly used research dataset of posed facial expressions. == Areas of research == There are a variety of philosophical, theoretical, and applicative questions related to artificial empathy. For example: Which conditions would have to be met for a robot to respond competently to a human emotion? What models of empathy can or should be applied to Social and Assistive Robotics? Must the interaction of humans with robots imitate affective interaction between humans? Can a robot help science learn about affective development of humans? Would robots create unforeseen categories of inauthentic relations? What relations with robots can be considered authentic? How can we assess artificial empathy in AI systems? == Examples of artificial empathy research and practice == People often communicate and make decisions based on inferences about each other's internal states (e.g., emotional, cognitive, and physical states) that are in turn based on signals emitted by the person such as facial expression, body gesture, voice, and words. Broadly speaking, artificial empathy focuses on developing non-human models that achieve similar objectives using similar data. === Streams of artificial empathy research === Artificial empathy has been applied in various research disciplines, including artificial intelligence and business. Two main streams of research in this domain are: the use of nonhuman models to predict a person's internal state (e.g., cognitive, affective, physical) given the signals he or she emits (e.g., facial expression, voice, gesture) the use of nonhuman models to predict a person's reaction when he or she is exposed to a given set of stimuli (e.g., facial expression, voice, gesture, graphics, music, etc.). Research on affective computing, such as emotional speech recognition and facial expression detection, falls within the first stream of artificial empathy. Contexts that have been studied include oral interviews, call centers, human-computer interaction, sales pitches, and financial reporting. The second stream of artificial empathy has been researched more in marketing contexts, such as advertising, branding, customer reviews, in-store recommendation systems, movies, and online dating. === Artificial empathy applications in practice === With the increasing volume of visual, audio, and text data in commerce, many business applications for artificial empathy have followed. For example, Affectiva analyses viewers' facial expressions from video recordings while they are watching video advertisements in order to optimize the content design of video ads. Software like HireVue, BarRaiser, a hiring intelligence firm, helps firms make recruitment decisions by analyzing audio and video information from candidates' video interviews. Lapetus Solutions develops a model to estimate an individual's longevity, health status, and disease susceptibility from a face photo. Their technology has been applied in the insurance industry. == Artificial empathy and human services == Although artificial intelligence cannot yet replace social workers themselves, the technology has been deployed in that field. Florida State University published a study about Artificial Intelligence being used in the human services field. The research used computer algorithms to analyze health records for combinations of risk factors that could predict a future suicide attempt. The article reports, "machine learning—a future frontier for artificial intelligence—can predict with 80% to 90% accuracy whether someone will attempt suicide as far off as two years into the future. The algorithms become even more accurate as a person's suicide attempt gets closer. For example, the accuracy climbs to 92% one week before a suicide attempt when artificial intelligence focuses on general hospital patients". Such algorithmic machines can help social workers. Social work operates on a cycle of engagement, assessment, intervention, and evaluation with clients. Earlier assessment for risk of suicide can lead to earlier interventions and prevention, therefore saving lives. The system would learn, analyze, and detect risk factors, alerting the clinician of a patient's suicide risk score (analogous to a patient's cardiovascular risk score). Then, social workers could step in for further assessment and preventive intervention.
DIKW pyramid
The DIKW pyramid (also known as the knowledge pyramid or information hierarchy) is a model describing relationships between data, information, knowledge and wisdom sometimes also stylized as a chain, refer to models of possible structural and functional relationships between a set of components—often four, data, information, knowledge, and wisdom. The concept has roots predating the 1980s. In the latter years of that decade, interest in the models grew after explicit presentations and discussions, including from Milan Zeleny, Russell Ackoff, and Robert W. Lucky. Subsequent important discussions extended along theoretical and practical lines into the coming decades. While debate continues as to actual meaning of the component terms of DIKW-type models, and the actual nature of their relationships—including occasional doubt being cast over any simple, linear, unidirectional model—even so they have become very popular visual representations in use by business, the military, and others. Among the academic and popular, not all versions of the DIKW-type models include all four components (earlier ones excluding data, later ones excluding or downplaying wisdom, and several including additional components (for instance Ackoff inserting "understanding" before and Zeleny adding "enlightenment" after the wisdom component). In addition, DIKW-type models are no longer always presented as pyramids, instead also as a chart or framework (e.g., by Zeleny), as flow diagrams (e.g., by Liew, and by Chisholm et al.), and sometimes as a continuum (e.g., by Choo et al.). == Short description == As Rowley noted in 2007, the DIKW model "is often quoted, or used implicitly, in definitions of data, information and knowledge in the information management, information systems and knowledge management literatures, but [as of that date] there ha[d] been limited direct discussion of the hierarchy". Reviews of textbooks and a survey of scholars in relevant fields indicate that there was not a consensus as to definitions used in the model as of that date, and as reviewed by Liew in that year, even less "in the description of the processes that transform components lower in the hierarchy into those above them". Zins work, published in 2007—from studies in 2003-2005 that documented "130 definitions of data, information, and knowledge formulated by 45 scholars", published in 2007—to suggest that the data–information–knowledge components of DIKW refer to a class of no less than five models, as a function of whether data, information, and knowledge are each conceived of as subjective, objective (what Zins terms, "universal" or "collective") or both. In Zins' usage, subjective and objective "are not related to arbitrariness and truthfulness, which are usually attached to the concepts of subjective knowledge and objective knowledge". Information science, Zins argues, studies data and information, but not knowledge, as knowledge is an internal (subjective) rather than an external (universal–collective) phenomenon. == Representations == === Graphical representation === DIKW is a hierarchical model often depicted as a pyramid, sometimes as a chain, with data at its base and wisdom at its apex (or chain-beginning and -end). Both Zeleny and Ackoff have been credited with originating the pyramid representation, although neither used a pyramid to present their ideas. According to Wallace, Debons and colleagues may have been the first to "present the hierarchy graphically". Many variations of the DIKW-type pyramid have been produced. One, in use by knowledge managers in the United States Department of Defense, attempts to show the DIKW progression to enable effective decisions and consequent activities supporting shared understanding throughout defense organizations, as well as supporting management of risks associated with decisions. DIKW-type hierarchical information paradigms have also been represented as two-dimensional charts, and as flow diagrams, where relationships between the components may be presented less hierarchically, with defining aspects of the relationships, feedback loops, etc. === Computational representation === Intelligent decision support systems are trying to improve decision making by introducing new technologies and methods from the domain of modeling and simulation in general, and in particular from the domain of intelligent software agents in the contexts of agent-based modeling. The following example describes a military decision support system, but the architecture and underlying conceptual idea are transferable to other application domains: The value chain starts with data quality describing the information within the underlying command and control systems. Information quality tracks the completeness, correctness, currency, consistency and precision of the data items and information statements available. Knowledge quality deals with procedural knowledge and information embedded in the command and control system such as templates for adversary forces, assumptions about entities such as ranges and weapons, and doctrinal assumptions, often coded as rules. Awareness quality measures the degree of using the information and knowledge embedded within the command and control system. Awareness is explicitly placed in the cognitive domain. By the introduction of a common operational picture, data are put into context, which leads to information instead of data. The next step, which is enabled by service-oriented web-based infrastructures (but not yet operationally used), is the use of models and simulations for decision support. Simulation systems are the prototype for procedural knowledge, which is the basis for knowledge quality. Finally, using intelligent software agents to continually observe the battle sphere, apply models and simulations to analyze what is going on, to monitor the execution of a plan, and to do all the tasks necessary to make the decision maker aware of what is going on, command and control systems could even support situational awareness, the level in the value chain traditionally limited to pure cognitive methods. == History == Danny P. Wallace, a professor of library and information science, explained that the origin of the DIKW pyramid is uncertain: The presentation of the relationships among data, information, knowledge, and sometimes wisdom in a hierarchical arrangement has been part of the language of information science for many years. Although it is uncertain when and by whom those relationships were first presented, the ubiquity of the notion of a hierarchy is embedded in the use of the acronym DIKW as a shorthand representation for the data-to-information-to-knowledge-to-wisdom transformation.Many authors think that the idea of the DIKW relationship originated from two lines in the poem "Choruses", by T. S. Eliot, that appeared in the pageant play The Rock, in 1934: === Knowledge, intelligence, and wisdom === In 1927, Clarence W. Barron addressed his employees at Dow Jones & Company on the hierarchy: "Knowledge, Intelligence and Wisdom". === Data, information, knowledge === In 1955, English-American economist and educator Kenneth Boulding presented a variation on the hierarchy consisting of "signals, messages, information, and knowledge". However, "[t]he first author to distinguish among data, information, and knowledge and to also employ the term 'knowledge management' may have been American educator Nicholas L. Henry", in a 1974 journal article. === Data, information, knowledge, wisdom === Other early versions (prior to 1982) of the hierarchy that refer to a data tier include those of Chinese-American geographer Yi-Fu Tuan and sociologist-historian Daniel Bell.. In 1980, Irish-born engineer Mike Cooley invoked the same hierarchy in his critique of automation and computerization, in his book Architect or Bee?: The Human / Technology Relationship. Thereafter, in 1987, Czechoslovakia-born educator Milan Zeleny mapped the components of the hierarchy to knowledge forms: know-nothing, know-what, know-how, and know-why. Zeleny "has frequently been credited with proposing the [representation of DIKW as a pyramid ]... although he actually made no reference to any such graphical model." The hierarchy appears again in a 1988 address to the International Society for General Systems Research, by American organizational theorist Russell Ackoff, published in 1989. Subsequent authors and textbooks cite Ackoff's as the "original articulation" of the hierarchy or otherwise credit Ackoff with its proposal. Ackoff's version of the model includes an understanding tier (as Adler had, before him), interposed between knowledge and wisdom. Although Ackoff did not present the hierarchy graphically, he has also been credited with its representation as a pyramid. In 1989, Bell Labs veteran Robert W. Lucky wrote about the four-tier "information hierarchy" in the form of a pyramid in his book Silicon Dreams. In the same year as Ackoff presented his a
Decision list
Decision lists are a representation for Boolean functions which can be easily learned from examples. Single term decision lists are more expressive than disjunctions and conjunctions; however, 1-term decision lists are less expressive than the general disjunctive normal form and the conjunctive normal form. The language specified by a k-length decision list includes as a subset the language specified by a k-depth decision tree. Learning decision lists can be used for attribute efficient learning, a type of machine learning. == Definition == A decision list (DL) of length r is of the form: if f1 then output b1 else if f2 then output b2 ... else if fr then output br where fi is the ith formula and bi is the ith boolean for i ∈ { 1... r } {\displaystyle i\in \{1...r\}} . The last if-then-else is the default case, which means formula fr is always equal to true. A k-DL is a decision list where all of formulas have at most k terms. Sometimes "decision list" is used to refer to a 1-DL, where all of the formulas are either a variable or its negation.
Car–Parrinello molecular dynamics
Car–Parrinello molecular dynamics (CPMD) refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package used to implement this method. The CPMD method is one of the major methods for calculating ab initio molecular dynamics (ab initio MD or AIMD). Ab initio molecular dynamics (AIMD) is a computational method that uses first principles through quantum mechanics to simulate the motion of atoms in a system. It is a type of molecular dynamics (MD) simulation that does not rely on empirical potentials or force fields to describe the interactions between atoms, but rather calculates these interactions entirely from the electronic structure of the system using quantum mechanics. In an ab initio MD simulation, the total energy of the system is calculated at each time step using density functional theory (DFT), Hartree-Fock (HF), or other electronic structure calculation methods. The forces acting on each atom are then determined from the gradient of the energy with respect to the atomic coordinates, and the equations of motion are solved to predict the trajectory of the atoms. AIMD permits chemical bond breaking and forming events to occur and accounts for electronic polarization effect. Therefore, Ab initio MD simulations can be used to study a wide range of phenomena, including the structural, thermodynamic, and dynamic properties of materials and chemical reactions. They are particularly useful for systems that are not well described by empirical potentials or force fields, such as systems with strong electronic correlation or systems with many degrees of freedom. However, ab initio MD simulations are computationally demanding and require significant computational resources. The CPMD method is related to the more common Born–Oppenheimer molecular dynamics (BOMD) method in that the quantum mechanical effect of the electrons is included in the calculation of energy and forces for the classical motion of the nuclei. CPMD and BOMD are different types of AIMD. However, whereas BOMD treats the electronic structure problem within the time-independent Schrödinger equation, CPMD explicitly includes the electrons as active degrees of freedom, via (fictitious) dynamical variables. The software is a parallelized plane wave / pseudopotential implementation of density functional theory, particularly designed for ab initio molecular dynamics. == Car–Parrinello method == The Car–Parrinello method is a type of molecular dynamics, usually employing periodic boundary conditions, planewave basis sets, and density functional theory, proposed by Roberto Car and Michele Parrinello in 1985 while working at SISSA, who were subsequently awarded the Dirac Medal by ICTP in 2009. In contrast to Born–Oppenheimer molecular dynamics wherein the nuclear (ions) degree of freedom are propagated using ionic forces which are calculated at each iteration by approximately solving the electronic problem with conventional matrix diagonalization methods, the Car–Parrinello method explicitly introduces the electronic degrees of freedom as (fictitious) dynamical variables, writing an extended Lagrangian for the system which leads to a system of coupled equations of motion for both ions and electrons. In this way, an explicit electronic minimization at each time step, as done in Born–Oppenheimer MD, is not needed: after an initial standard electronic minimization, the fictitious dynamics of the electrons keeps them on the electronic ground state corresponding to each new ionic configuration visited along the dynamics, thus yielding accurate ionic forces. In order to maintain this adiabaticity condition, it is necessary that the fictitious mass of the electrons is chosen small enough to avoid a significant energy transfer from the ionic to the electronic degrees of freedom. This small fictitious mass in turn requires that the equations of motion are integrated using a smaller time step than the one (1–10 fs) commonly used in Born–Oppenheimer molecular dynamics. Currently, the CPMD method can be applied to systems that consist of a few tens or hundreds of atoms and access timescales on the order of tens of picoseconds. == General approach == In CPMD the core electrons are usually described by a pseudopotential and the wavefunction of the valence electrons are approximated by a plane wave basis set. The ground state electronic density (for fixed nuclei) is calculated self-consistently, usually using the density functional theory method. Kohn-Sham equations are often used to calculate the electronic structure, where electronic orbitals are expanded in a plane-wave basis set. Then, using that density, forces on the nuclei can be computed, to update the trajectories (using, e.g. the Verlet integration algorithm). In addition, however, the coefficients used to obtain the electronic orbital functions can be treated as a set of extra spatial dimensions, and trajectories for the orbitals can be calculated in this context. == Fictitious dynamics == CPMD is an approximation of the Born–Oppenheimer MD (BOMD) method. In BOMD, the electrons' wave function must be minimized via matrix diagonalization at every step in the trajectory. CPMD uses fictitious dynamics to keep the electrons close to the ground state, preventing the need for a costly self-consistent iterative minimization at each time step. The fictitious dynamics relies on the use of a fictitious electron mass (usually in the range of 400 – 800 a.u.) to ensure that there is very little energy transfer from nuclei to electrons, i.e. to ensure adiabaticity. Any increase in the fictitious electron mass resulting in energy transfer would cause the system to leave the ground-state BOMD surface. === Lagrangian === L = 1 2 ( ∑ I n u c l e i M I R ˙ I 2 + μ ∑ i o r b i t a l s ∫ d r | ψ ˙ i ( r , t ) | 2 ) − E [ { ψ i } , { R I } ] + ∑ i j Λ i j ( ∫ d r ψ i ψ j − δ i j ) , {\displaystyle {\mathcal {L}}={\frac {1}{2}}\left(\sum _{I}^{\mathrm {nuclei} }\ M_{I}{\dot {\mathbf {R} }}_{I}^{2}+\mu \sum _{i}^{\mathrm {orbitals} }\int d\mathbf {r} \ |{\dot {\psi }}_{i}(\mathbf {r} ,t)|^{2}\right)-E\left[\{\psi _{i}\},\{\mathbf {R} _{I}\}\right]+\sum _{ij}\Lambda _{ij}\left(\int d\mathbf {r} \ \psi _{i}\psi _{j}-\delta _{ij}\right),} where μ {\displaystyle \mu } is the fictitious mass parameter; E[{ψi},{RI}] is the Kohn–Sham energy density functional, which outputs energy values when given Kohn–Sham orbitals and nuclear positions. === Orthogonality constraint === ∫ d r ψ i ∗ ( r , t ) ψ j ( r , t ) = δ i j , {\displaystyle \int d\mathbf {r} \ \psi _{i}^{}(\mathbf {r} ,t)\psi _{j}(\mathbf {r} ,t)=\delta _{ij},} where δij is the Kronecker delta. === Equations of motion === The equations of motion are obtained by finding the stationary point of the Lagrangian under variations of ψi and RI, with the orthogonality constraint. M I R ¨ I = − ∇ I E [ { ψ i } , { R I } ] {\displaystyle M_{I}{\ddot {\mathbf {R} }}_{I}=-\nabla _{I}\,E\left[\{\psi _{i}\},\{\mathbf {R} _{I}\}\right]} μ ψ ¨ i ( r , t ) = − δ E δ ψ i ∗ ( r , t ) + ∑ j Λ i j ψ j ( r , t ) , {\displaystyle \mu {\ddot {\psi }}_{i}(\mathbf {r} ,t)=-{\frac {\delta E}{\delta \psi _{i}^{}(\mathbf {r} ,t)}}+\sum _{j}\Lambda _{ij}\psi _{j}(\mathbf {r} ,t),} where Λij is a Lagrangian multiplier matrix to comply with the orthonormality constraint. === Born–Oppenheimer limit === In the formal limit where μ → 0, the equations of motion approach Born–Oppenheimer molecular dynamics. == Software packages == There are a number of software packages available for performing AIMD simulations. Some of the most widely used packages include: CP2K: an open-source software package for AIMD. Quantum Espresso: an open-source package for performing DFT calculations. It includes a module for AIMD. VASP: a commercial software package for performing DFT calculations. It includes a module for AIMD. Gaussian: a commercial software package that can perform AIMD. NWChem: an open-source software package for AIMD. LAMMPS: an open-source software package for performing classical and ab initio MD simulations. SIESTA: an open-source software package for AIMD. ORCA: a general-purpose quantum chemistry package. == Applications == Studying the behavior of water across different environments, such as near a hydrophobic graphene sheet. Investigating the structure and dynamics of liquid water at ambient temperature. Solving the heat transfer problems (heat conduction and thermal radiation), such as in Si/Ge superlattices. Probing the proton transfer along hydrogen-bonds in different environments, such as in 1D water chains inside carbon nanotubes. Evaluating the critical point of crystals, composites, and solid-state materials, such as aluminum. Predicting and modelling different phases and phase transitions, such as in the amorphous phase of the phase-change memory material GeSbTe. Studying the combustion of combustibles, such as lignite-water systems. Measuring th