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Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. [1] It is commercial software marketed by the company Schrödinger.
The Schrödinger equation for the electron in a hydrogen atom (or a hydrogen-like atom) is = where is the electron charge, is the position of the electron relative to the nucleus, = | | is the magnitude of the relative position, the potential term is due to the Coulomb interaction, wherein is the permittivity of free space and = + is the 2-body ...
The phase-space formulation is a formulation of quantum mechanics that places the position and momentum variables on equal footing in phase space.The two key features of the phase-space formulation are that the quantum state is described by a quasiprobability distribution (instead of a wave function, state vector, or density matrix) and operator multiplication is replaced by a star product.
Position space (also real space or coordinate space) is the set of all position vectors r in Euclidean space, and has dimensions of length; a position vector defines a point in space. (If the position vector of a point particle varies with time, it will trace out a path, the trajectory of a particle.) Momentum space is the set of all momentum ...
Stochastic mechanics is a framework for describing the dynamics of particles that are subjected to an intrinsic random processes as well as various external forces. The framework provides a derivation of the diffusion equations associated to these stochastic particles.
The nonlinear Schrödinger equation (NLSE) is a fundamental equation in quantum mechanics and other various fields of physics, describing the evolution of complex wave functions. In Quantum Physics, normalization means that the total probability of finding a quantum particle anywhere in the universe is unity.
In collapse theories, the Schrödinger equation is supplemented with additional nonlinear and stochastic terms (spontaneous collapses) which localize the wave function in space. The resulting dynamics is such that for microscopic isolated systems, the new terms have a negligible effect; therefore, the usual quantum properties are recovered ...
Therefore, once the Hamiltonian is known, the time dynamics are in principle known. All that remains is to plug the Hamiltonian into the Schrödinger equation and solve for the system state as a function of time. [1] [2] Often, however, the Schrödinger equation is difficult to solve (even with a computer). Therefore, physicists have developed ...