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.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Local-density approximationLocal-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model.
Electronic band structureIn solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.
Atomic orbitalIn atomic theory and quantum mechanics, an atomic orbital (ˈɔːrbɪtəl) is a function describing the location and wave-like behavior of an electron in an atom. This function can be used to calculate the probability of finding any electron of an atom in any specific region around the atom's nucleus. The term atomic orbital may also refer to the physical region or space where the electron can be calculated to be present, as predicted by the particular mathematical form of the orbital.
Robin boundary conditionIn mathematics, the Robin boundary condition (ˈrɒbɪn; properly ʁɔbɛ̃), or third type boundary condition, is a type of boundary condition, named after Victor Gustave Robin (1855–1897). When imposed on an ordinary or a partial differential equation, it is a specification of a linear combination of the values of a function and the values of its derivative on the boundary of the domain. Other equivalent names in use are Fourier-type condition and radiation condition.
Molecular modellingMolecular 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.
Dirichlet boundary conditionIn the mathematical study of differential equations, the Dirichlet (or first-type) boundary condition is a type of boundary condition, named after Peter Gustav Lejeune Dirichlet (1805–1859). When imposed on an ordinary or a partial differential equation, it specifies the values that a solution needs to take along the boundary of the domain. In finite element method (FEM) analysis, essential or Dirichlet boundary condition is defined by weighted-integral form of a differential equation.
Molecular orbitalIn chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.
Neumann boundary conditionIn mathematics, the Neumann (or second-type) boundary condition is a type of boundary condition, named after Carl Neumann. When imposed on an ordinary or a partial differential equation, the condition specifies the values of the derivative applied at the boundary of the domain. It is possible to describe the problem using other boundary conditions: a Dirichlet boundary condition specifies the values of the solution itself (as opposed to its derivative) on the boundary, whereas the Cauchy boundary condition, mixed boundary condition and Robin boundary condition are all different types of combinations of the Neumann and Dirichlet boundary conditions.
Boundary value problemIn the study of differential equations, a boundary-value problem is a differential equation subjected to constraints called boundary conditions. A solution to a boundary value problem is a solution to the differential equation which also satisfies the boundary conditions. Boundary value problems arise in several branches of physics as any physical differential equation will have them. Problems involving the wave equation, such as the determination of normal modes, are often stated as boundary value problems.
Implicit solvationImplicit solvation (sometimes termed continuum solvation) is a method to represent solvent as a continuous medium instead of individual “explicit” solvent molecules, most often used in molecular dynamics simulations and in other applications of molecular mechanics. The method is often applied to estimate free energy of solute-solvent interactions in structural and chemical processes, such as folding or conformational transitions of proteins, DNA, RNA, and polysaccharides, association of biological macromolecules with ligands, or transport of drugs across biological membranes.
Cauchy boundary conditionIn mathematics, a Cauchy (koʃi) boundary condition augments an ordinary differential equation or a partial differential equation with conditions that the solution must satisfy on the boundary; ideally so as to ensure that a unique solution exists. A Cauchy boundary condition specifies both the function value and normal derivative on the boundary of the domain. This corresponds to imposing both a Dirichlet and a Neumann boundary condition. It is named after the prolific 19th-century French mathematical analyst Augustin-Louis Cauchy.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Mixed boundary conditionIn mathematics, a mixed boundary condition for a partial differential equation defines a boundary value problem in which the solution of the given equation is required to satisfy different boundary conditions on disjoint parts of the boundary of the domain where the condition is stated. Precisely, in a mixed boundary value problem, the solution is required to satisfy a Dirichlet or a Neumann boundary condition in a mutually exclusive way on disjoint parts of the boundary.
Strongly correlated materialStrongly correlated materials are a wide class of compounds that include insulators and electronic materials, and show unusual (often technologically useful) electronic and magnetic properties, such as metal-insulator transitions, heavy fermion behavior, half-metallicity, and spin-charge separation. The essential feature that defines these materials is that the behavior of their electrons or spinons cannot be described effectively in terms of non-interacting entities.
Molecular orbital theoryIn chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under the influence of the atomic nuclei in the whole molecule. Quantum mechanics describes the spatial and energetic properties of electrons as molecular orbitals that surround two or more atoms in a molecule and contain valence electrons between atoms.
Parallel computingParallel computing is a type of computation in which many calculations or processes are carried out simultaneously. Large problems can often be divided into smaller ones, which can then be solved at the same time. There are several different forms of parallel computing: bit-level, instruction-level, data, and task parallelism. Parallelism has long been employed in high-performance computing, but has gained broader interest due to the physical constraints preventing frequency scaling.
Plane waveIn physics, a plane wave is a special case of wave or field: a physical quantity whose value, at any moment, is constant through any plane that is perpendicular to a fixed direction in space. For any position in space and any time , the value of such a field can be written as where is a unit-length vector, and is a function that gives the field's value as dependent on only two real parameters: the time , and the scalar-valued displacement of the point along the direction . The displacement is constant over each plane perpendicular to .
Software development processIn software engineering, a software development process is a process of planning and managing software development. It typically involves dividing software development work into smaller, parallel, or sequential steps or sub-processes to improve design and/or product management. It is also known as a software development life cycle (SDLC). The methodology may include the pre-definition of specific deliverables and artifacts that are created and completed by a project team to develop or maintain an application.
