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In the fundamental branches of modern physics, namely general relativity and its widely applicable subset special relativity, as well as relativistic quantum mechanics and relativistic quantum field theory, the Lorentz transformation is the transformation rule under which all four-vectors and tensors containing physical quantities transform from one frame of reference to another.
In quantum chemistry, the quantum theory of atoms in molecules (QTAIM), sometimes referred to as atoms in molecules (AIM), is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function.
Therefore, physicists have developed mathematical techniques to simplify these problems and clarify what is happening physically. One such technique is to apply a unitary transformation to the Hamiltonian. Doing so can result in a simplified version of the Schrödinger equation which nonetheless has the same solution as the original.
A classical description can be given in a fairly direct way by a phase space model of mechanics: states are points in a phase space formulated by symplectic manifold, observables are real-valued functions on it, time evolution is given by a one-parameter group of symplectic transformations of the phase space, and physical symmetries are ...
Ab initio quantum chemistry methods are a class of computational chemistry techniques based on quantum chemistry that aim to solve the electronic Schrödinger equation. [1] Ab initio means "from first principles" or "from the beginning", meaning using only physical constants [2] and the positions and number of electrons in the system as input.
Quantum mechanics is a fundamental theory that describes the behavior of nature at and below the scale of atoms. [2]: 1.1 It is the foundation of all quantum physics, which includes quantum chemistry, quantum field theory, quantum technology, and quantum information science.
Direct linear transformation (DLT) is an algorithm which solves a set of variables from a set of similarity relations: for =, …,. where and are known vectors, denotes equality up to an unknown scalar multiplication, and is a matrix (or linear transformation) which contains the unknowns to be solved.
The stationary nuclei enter the problem only as generators of an electric potential in which the electrons move in a quantum mechanical way. Within this framework the molecular Hamiltonian has been simplified to the so-called clamped nucleus Hamiltonian, also called electronic Hamiltonian, that acts only on functions of the electronic coordinates.