Boltzmann equationThe Boltzmann equation or Boltzmann transport equation (BTE) describes the statistical behaviour of a thermodynamic system not in a state of equilibrium; it was devised by Ludwig Boltzmann in 1872. The classic example of such a system is a fluid with temperature gradients in space causing heat to flow from hotter regions to colder ones, by the random but biased transport of the particles making up that fluid.
Point particleA point particle (ideal particle or point-like particle, often spelled pointlike particle) is an idealization of particles heavily used in physics. Its defining feature is that it lacks spatial extension; being dimensionless, it does not take up space. A point particle is an appropriate representation of any object whenever its size, shape, and structure are irrelevant in a given context. For example, from far enough away, any finite-size object will look and behave as a point-like object.
Path integral formulationThe path integral formulation is a description in quantum mechanics that generalizes the action principle of classical mechanics. It replaces the classical notion of a single, unique classical trajectory for a system with a sum, or functional integral, over an infinity of quantum-mechanically possible trajectories to compute a quantum amplitude. This formulation has proven crucial to the subsequent development of theoretical physics, because manifest Lorentz covariance (time and space components of quantities enter equations in the same way) is easier to achieve than in the operator formalism of canonical quantization.
Quantum supremacyIn quantum computing, quantum supremacy, quantum primacy or quantum advantage is the goal of demonstrating that a programmable quantum computer can solve a problem that no classical computer can solve in any feasible amount of time, irrespective of the usefulness of the problem. The term was coined by John Preskill in 2012, but the concept dates back to Yuri Manin's 1980 and Richard Feynman's 1981 proposals of quantum computing.
ParticleIn the physical sciences, a particle (or corpuscule in older texts) is a small localized object which can be described by several physical or chemical properties, such as volume, density, or mass. They vary greatly in size or quantity, from subatomic particles like the electron, to microscopic particles like atoms and molecules, to macroscopic particles like powders and other granular materials. Particles can also be used to create scientific models of even larger objects depending on their density, such as humans moving in a crowd or celestial bodies in motion.
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.
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.
Chemical structureA chemical structure of a molecule is a spatial arrangement of its atoms and their chemical bonds. Its determination includes a chemist's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target molecule or other solid. Molecular geometry refers to the spatial arrangement of atoms in a molecule and the chemical bonds that hold the atoms together and can be represented using structural formulae and by molecular models; complete electronic structure descriptions include specifying the occupation of a molecule's molecular orbitals.
Nuclear forceThe nuclear force (or nucleon–nucleon interaction, residual strong force, or, historically, strong nuclear force) is a force that acts between the protons and neutrons of atoms. Neutrons and protons, both nucleons, are affected by the nuclear force almost identically. Since protons have charge +1 e, they experience an electric force that tends to push them apart, but at short range the attractive nuclear force is strong enough to overcome the electromagnetic force. The nuclear force binds nucleons into atomic nuclei.
Nuclear shell modelIn nuclear physics, atomic physics, and nuclear chemistry, the nuclear shell model is a model of the atomic nucleus which uses the Pauli exclusion principle to describe the structure of the nucleus in terms of energy levels. The first shell model was proposed by Dmitri Ivanenko (together with E. Gapon) in 1932. The model was developed in 1949 following independent work by several physicists, most notably Eugene Paul Wigner, Maria Goeppert Mayer, and J. Hans D. Jensen, who shared the 1963 Nobel Prize in Physics for their contributions.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
Identical particlesIn quantum mechanics, identical particles (also called indistinguishable or indiscernible particles) are particles that cannot be distinguished from one another, even in principle. Species of identical particles include, but are not limited to, elementary particles (such as electrons), composite subatomic particles (such as atomic nuclei), as well as atoms and molecules. Quasiparticles also behave in this way.
