Car–Parrinello molecular dynamics or CPMD usually refers to either the computational chemistry software package CPMD, a parallelized plane wave / pseudopotential implementation of density functional theory, particularly designed for ab initio molecular dynamics, or the underlying theory known as the Car–Parrinello method, which is related to the more common Born–Oppenheimer molecular dynamics (BOMD) method in that the quantum mechanical effect of the electrons is included in the calculation of energy and forces for the classical motion of the nuclei, but whereas BOMD treats the electronic structure problem within the time-independent Schrödinger equation, CPMD explicitly includes the electrons as active degrees of freedom, via (fictitious) dynamical variables.
Other articles related to "dynamics":
... CPMD uses fictitious dynamics to keep the electrons in the ground state, preventing the need for a costly self-consistent iterative minimization at each time ... The fictitious dynamics relies on the use of a fictitious electron mass (usually in the range of 400 – 800 a.u.) to ensure that there is very little energy transfer from nuclei to electrons, i.e ...
Famous quotes containing the word dynamics:
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