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Car–Parrinello molecular dynamics
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,〔(【引用サイトリンク】 title=CPMD.org )〕 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.
==General approach==
In CPMD the core electrons are usually described by a pseudopotential and the wavefunction of the valence electrons are approximated by a plane wave basis set.
The ground state electronic density (for fixed nuclei) is calculated self-consistently, usually using the density functional theory method. Then, using that density, forces on the nuclei can be computed, to update the trajectories (using, e.g. the Verlet integration algorithm). In addition, however, the coefficients used to obtain the electronic orbital functions can be treated as a set of extra spatial dimensions, and trajectories for the orbitals can be calculated in this context.
抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』
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