Density matrixIn quantum mechanics, a density matrix (or density operator) is a matrix that describes the quantum state of a physical system. It allows for the calculation of the probabilities of the outcomes of any measurement performed upon this system, using the Born rule. It is a generalization of the more usual state vectors or wavefunctions: while those can only represent pure states, density matrices can also represent mixed states.
Force field (chemistry)In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.
Lie algebra representationIn the mathematical field of representation theory, a Lie algebra representation or representation of a Lie algebra is a way of writing a Lie algebra as a set of matrices (or endomorphisms of a vector space) in such a way that the Lie bracket is given by the commutator. In the language of physics, one looks for a vector space together with a collection of operators on satisfying some fixed set of commutation relations, such as the relations satisfied by the angular momentum operators.
Population transferPopulation transfer or resettlement is a type of mass migration, often imposed by state policy or international authority and most frequently on the basis of ethnicity or religion but also due to economic development. Banishment or exile is a similar process, but is forcibly applied to individuals and groups. Population transfer differs more than simply technically from individually motivated migration, but at times of war, the act of fleeing from danger or famine often blurs the differences.
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.
Spartan (chemistry software)Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules.
Mathematical formulation of quantum mechanicsThe mathematical formulations of quantum mechanics are those mathematical formalisms that permit a rigorous description of quantum mechanics. This mathematical formalism uses mainly a part of functional analysis, especially Hilbert spaces, which are a kind of linear space. Such are distinguished from mathematical formalisms for physics theories developed prior to the early 1900s by the use of abstract mathematical structures, such as infinite-dimensional Hilbert spaces (L2 space mainly), and operators on these spaces.
Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
TrajectoryA trajectory or flight path is the path that an object with mass in motion follows through space as a function of time. In classical mechanics, a trajectory is defined by Hamiltonian mechanics via canonical coordinates; hence, a complete trajectory is defined by position and momentum, simultaneously. The mass might be a projectile or a satellite. For example, it can be an orbit — the path of a planet, asteroid, or comet as it travels around a central mass. In control theory, a trajectory is a time-ordered set of states of a dynamical system (see e.
Population transfer in the Soviet UnionFrom 1930 to 1952, the government of the Soviet Union, on the orders of Soviet leader Joseph Stalin under the direction of the NKVD official Lavrentiy Beria, forcibly transferred populations of various groups. These actions may be classified into the following broad categories: deportations of "anti-Soviet" categories of population (often classified as "enemies of the people"), deportations of entire nationalities, labor force transfer, and organized migrations in opposite directions to fill ethnically cleansed territories.
