Computational chemistry in the context of Hartree–Fock method

In the context of chemistry, molecular physics, physical chemistry, and molecular modelling, a force field is a computational model that is used to describe the forces between atoms (or collections of atoms) within molecules or between molecules as well as in crystals. Force fields are a variety of interatomic potentials. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system on the atomistic level. Force fields are usually used in molecular dynamics or Monte Carlo simulations. The parameters for a chosen energy function may be derived from classical laboratory experiment data, calculations in quantum mechanics, or both. Force fields utilize the same concept as force fields in classical physics, with the main difference being that the force field parameters in chemistry describe the energy landscape on the atomistic level. From a force field, the acting forces on every particle are derived as a gradient of the potential energy with respect to the particle coordinates.

A large number of different force field types exist today (e.g. for organic molecules, ions, polymers, minerals, and metals). Depending on the material, different functional forms are usually chosen for the force fields since different types of atomistic interactions dominate the material behavior.

In physics, chemistry, and electronic engineering, an electron hole (often simply called a hole) is a quasiparticle denoting the lack of an electron at a position where one could exist in an atom or atomic lattice. Since in a normal atom or crystal lattice the negative charge of the electrons is balanced by the positive charge of the atomic nuclei, the absence of an electron leaves a net positive charge at the hole's location.

Holes in a metal or semiconductor crystal lattice can move through the lattice as electrons can, and act similarly to positively-charged particles. They play an important role in the operation of semiconductor devices such as transistors, diodes (including light-emitting diodes) and integrated circuits. If an electron is excited into a higher state it leaves a hole in its old state. This meaning is used in Auger electron spectroscopy (and other x-ray techniques), in computational chemistry, and to explain the low electron-electron scattering-rate in crystals (metals and semiconductors). Although they act like elementary particles, holes are rather quasiparticles; they are different from the positron, which is the antiparticle of the electron. (See also Dirac sea.)

In theoretical chemistry, an energy profile is a theoretical representation of a chemical reaction or process as a single energetic pathway as the reactants are transformed into products. This pathway runs along the reaction coordinate, which is a parametric curve that follows the pathway of the reaction and indicates its progress; thus, energy profiles are also called reaction coordinate diagrams. They are derived from the corresponding potential energy surface (PES), which is used in computational chemistry to model chemical reactions by relating the energy of a molecule(s) to its structure (within the Born–Oppenheimer approximation).

Qualitatively, the reaction coordinate diagrams (one-dimensional energy surfaces) have numerous applications. Chemists use reaction coordinate diagrams as both an analytical and pedagogical aid for rationalizing and illustrating kinetic and thermodynamic events. The purpose of energy profiles and surfaces is to provide a qualitative representation of how potential energy varies with molecular motion for a given reaction or process.

A supercomputer is a type of computer with a high level of performance as compared to a general-purpose computer. Supercomputers play an important role in the field of computational science, and are used for a wide range of computationally intensive tasks in various fields including quantum mechanics, weather forecasting, climate research, oil and gas exploration, molecular modeling (computing the structures and properties of chemical compounds, biological macromolecules, polymers, and crystals), and physical simulations (such as simulations of aerodynamics, of the early moments of the universe, and of nuclear weapons). They have been essential in the field of cryptanalysis.

The performance of a supercomputer is commonly measured in floating-point operations per second (FLOPS) instead of million instructions per second (MIPS). Since 2022, exascale supercomputers have existed which can perform over 10 FLOPS. For comparison, a desktop computer has performance in the range of hundreds of gigaFLOPS (10) to tens of teraFLOPS (10). Since November 2017, all of the world's fastest 500 supercomputers run on Linux-based operating systems. Additional research is being conducted in the United States, the European Union, Taiwan, Japan, and China to build faster, more powerful and technologically superior exascale supercomputers.

Mathematical chemistry is the area of research engaged in novel applications of mathematics to chemistry; it concerns itself principally with the mathematical modeling of chemical phenomena. Mathematical chemistry has also sometimes been called computer chemistry, but should not be confused with computational chemistry.

Major areas of research in mathematical chemistry include chemical graph theory, which deals with topology such as the mathematical study of isomerism and the development of topological descriptors or indices which find application in quantitative structure-property relationships; and chemical aspects of group theory, which finds applications in stereochemistry and quantum chemistry. Another important area is molecular knot theory and circuit topology that describe the topology of folded linear molecules such as proteins and nucleic acids.

Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system. The common feature of molecular modelling methods is the atomistic level description of the molecular systems. This may include treating atoms as the smallest individual unit (a molecular mechanics approach), or explicitly modelling protons and neutrons with its quarks, anti-quarks and gluons and electrons with its photons (a quantum chemistry approach).

Interatomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties. Examples of quantitative properties and qualitative phenomena that are explored with interatomic potentials include lattice parameters, surface energies, interfacial energies, adsorption, cohesion, thermal expansion, and elastic and plastic material behavior, as well as chemical reactions.

A computer experiment or simulation experiment is an experiment used to study a computer simulation, also referred to as an in silico system. This area includes computational physics, computational chemistry, computational biology and other similar disciplines.

Medicinal or pharmaceutical chemistry is a scientific discipline at the intersection of chemistry and pharmacy involved with designing and developing pharmaceutical drugs. Medicinal chemistry involves the identification, synthesis and development of new chemical entities suitable for therapeutic use by using structure. It also includes the study of existing drugs, their biological properties, and their quantitative structure-activity relationships (QSAR).

Medicinal chemistry is a basically interdisciplinary science combining organic chemistry with biochemistry, computational chemistry, pharmacology, molecular biology, statistics, and physical chemistry.

Fortran (/ˈfɔːrtræn/; formerly FORTRAN) is a third-generation, compiled, imperative programming language designed for numeric computation and scientific computing.

Fortran was originally developed by IBM with a reference manual being released in 1956; however, the first compilers only began to produce accurate code two years later. Fortran computer programs have been written to support scientific and engineering applications, such as numerical weather prediction, finite element analysis, computational fluid dynamics, plasma physics, geophysics, computational physics, crystallography and computational chemistry. It is a popular language for high-performance computing and is used for programs that benchmark and rank the world's fastest supercomputers.