Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Physics processing unitA physics processing unit (PPU) is a dedicated microprocessor designed to handle the calculations of physics, especially in the physics engine of video games. It is an example of hardware acceleration. Examples of calculations involving a PPU might include rigid body dynamics, soft body dynamics, collision detection, fluid dynamics, hair and clothing simulation, finite element analysis, and fracturing of objects. The idea is having specialized processors offload time-consuming tasks from a computer's CPU, much like how a GPU performs graphics operations in the main CPU's place.
Graphics processing unitA graphics processing unit (GPU) is a specialized electronic circuit initially designed to accelerate computer graphics and (either on a video card or embedded on the motherboards, mobile phones, personal computers, workstations, and game consoles). After their initial design, GPUs were found to be useful for non-graphic calculations involving embarrassingly parallel problems due to their parallel structure. Other non-graphical uses include the training of neural networks and cryptocurrency mining.
General-purpose computing on graphics processing unitsGeneral-purpose computing on graphics processing units (GPGPU, or less often GPGP) is the use of a graphics processing unit (GPU), which typically handles computation only for computer graphics, to perform computation in applications traditionally handled by the central processing unit (CPU). The use of multiple video cards in one computer, or large numbers of graphics chips, further parallelizes the already parallel nature of graphics processing.
Coupled clusterCoupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method.
Data parallelismData parallelism is parallelization across multiple processors in parallel computing environments. It focuses on distributing the data across different nodes, which operate on the data in parallel. It can be applied on regular data structures like arrays and matrices by working on each element in parallel. It contrasts to task parallelism as another form of parallelism. A data parallel job on an array of n elements can be divided equally among all the processors.
Computer clusterA computer cluster is a set of computers that work together so that they can be viewed as a single system. Unlike grid computers, computer clusters have each node set to perform the same task, controlled and scheduled by software. The components of a cluster are usually connected to each other through fast local area networks, with each node (computer used as a server) running its own instance of an operating system. In most circumstances, all of the nodes use the same hardware and the same operating system, although in some setups (e.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Machine learningMachine learning (ML) is an umbrella term for solving problems for which development of algorithms by human programmers would be cost-prohibitive, and instead the problems are solved by helping machines 'discover' their 'own' algorithms, without needing to be explicitly told what to do by any human-developed algorithms. Recently, generative artificial neural networks have been able to surpass results of many previous approaches.
Many-body problemThe many-body problem is a general name for a vast category of physical problems pertaining to the properties of microscopic systems made of many interacting particles. Microscopic here implies that quantum mechanics has to be used to provide an accurate description of the system. Many can be anywhere from three to infinity (in the case of a practically infinite, homogeneous or periodic system, such as a crystal), although three- and four-body systems can be treated by specific means (respectively the Faddeev and Faddeev–Yakubovsky equations) and are thus sometimes separately classified as few-body systems.
Predictive modellingPredictive modelling uses statistics to predict outcomes. Most often the event one wants to predict is in the future, but predictive modelling can be applied to any type of unknown event, regardless of when it occurred. For example, predictive models are often used to detect crimes and identify suspects, after the crime has taken place. In many cases, the model is chosen on the basis of detection theory to try to guess the probability of an outcome given a set amount of input data, for example given an email determining how likely that it is spam.
EvolutionIn biology, evolution is the change in heritable characteristics of biological populations over successive generations. Evolution occurs when evolutionary processes such as natural selection (including sexual selection) and genetic drift act on genetic variation, resulting in certain characteristics becoming more or less common within a population over successive generations. The process of evolution has given rise to biodiversity at every level of biological organisation.
Excited stateIn quantum mechanics, an excited state of a system (such as an atom, molecule or nucleus) is any quantum state of the system that has a higher energy than the ground state (that is, more energy than the absolute minimum). Excitation refers to an increase in energy level above a chosen starting point, usually the ground state, but sometimes an already excited state. The temperature of a group of particles is indicative of the level of excitation (with the notable exception of systems that exhibit negative temperature).
Ground stateThe ground state of a quantum-mechanical system is its stationary state of lowest energy; the energy of the ground state is known as the zero-point energy of the system. An excited state is any state with energy greater than the ground state. In quantum field theory, the ground state is usually called the vacuum state or the vacuum. If more than one ground state exists, they are said to be degenerate. Many systems have degenerate ground states.
Quantum field theoryIn theoretical physics, quantum field theory (QFT) is a theoretical framework that combines classical field theory, special relativity, and quantum mechanics. QFT is used in particle physics to construct physical models of subatomic particles and in condensed matter physics to construct models of quasiparticles. QFT treats particles as excited states (also called quanta) of their underlying quantum fields, which are more fundamental than the particles.
Evolution as fact and theoryMany scientists and philosophers of science have described evolution as fact and theory, a phrase which was used as the title of an article by paleontologist Stephen Jay Gould in 1981. He describes fact in science as meaning data, not known with absolute certainty but "confirmed to such a degree that it would be perverse to withhold provisional assent". A scientific theory is a well-substantiated explanation of such facts.
Predictive analyticsPredictive analytics is a form of business analytics applying machine learning to generate a predictive model for certain business applications. As such, it encompasses a variety of statistical techniques from predictive modeling and machine learning that analyze current and historical facts to make predictions about future or otherwise unknown events. It represents a major subset of machine learning applications; in some contexts, it is synonymous with machine learning.
Manycore processorManycore processors are special kinds of multi-core processors designed for a high degree of parallel processing, containing numerous simpler, independent processor cores (from a few tens of cores to thousands or more). Manycore processors are used extensively in embedded computers and high-performance computing. Manycore processors are distinct from multi-core processors in being optimized from the outset for a higher degree of explicit parallelism, and for higher throughput (or lower power consumption) at the expense of latency and lower single-thread performance.
First principleIn philosophy and science, a first principle is a basic proposition or assumption that cannot be deduced from any other proposition or assumption. First principles in philosophy are from first cause attitudes and taught by Aristotelians, and nuanced versions of first principles are referred to as postulates by Kantians. In mathematics and formal logic, first principles are referred to as axioms or postulates.
Theistic evolutionTheistic evolution (also known as theistic evolutionism or God-guided evolution) is a view that God acts and creates through laws of nature. It posits that the concept of God is compatible with the findings of modern science, including evolution. Theistic evolution is not in itself a scientific theory, but includes a range of views about how science relates to religious beliefs and the extent to which God intervenes. It rejects the strict creationist doctrines of special creation, but can include beliefs such as creation of the human soul.
