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- Q3333599 subject Q8373659.
- Q3333599 subject Q9629300.
- Q3333599 abstract "The Car–Parrinello method is a type of molecular dynamics, usually employing periodic boundary conditions, planewave basis sets, and density functional theory, proposed by Roberto Car and Michele Parrinello in 1985, who were subsequently awarded the Dirac Medal by ICTP in 2009.In contrast to Born–Oppenheimer molecular dynamics wherein the nuclear (ions) degree of freedom are propagated using ionic forces which are calculated at each iteration by approximately solving the electronic problem with conventional matrix diagonalization methods, the Car–Parrinello method explicitly introduces the electronic degrees of freedom as (fictitious) dynamical variables, writing an extended Lagrangian for the system which leads to a system of coupled equations of motion for both ions and electrons. In this way an explicit electronic minimization at each time step, as done in Born-Oppenheimer MD, is not needed: after an initial standard electronic minimization, the fictitious dynamics of the electrons keeps them on the electronic ground state corresponding to each new ionic configuration visited along the dynamics, thus yielding accurate ionic forces. In order to maintain this adiabaticity condition, it is necessary that the fictitious mass of the electrons is chosen small enough to avoid a significant energy transfer from the ionic to the electronic degrees of freedom. This small fictitious mass in turn requires that the equations of motion are integrated using a smaller time step than the one (1–10 fs) commonly used in Born–Oppenheimer molecular dynamics.".
- Q3333599 wikiPageWikiLink Q1048589.
- Q3333599 wikiPageWikiLink Q1190606.
- Q3333599 wikiPageWikiLink Q1227369.
- Q3333599 wikiPageWikiLink Q1332643.
- Q3333599 wikiPageWikiLink Q1526025.
- Q3333599 wikiPageWikiLink Q192826.
- Q3333599 wikiPageWikiLink Q215007.
- Q3333599 wikiPageWikiLink Q2664086.
- Q3333599 wikiPageWikiLink Q324669.
- Q3333599 wikiPageWikiLink Q3272140.
- Q3333599 wikiPageWikiLink Q356895.
- Q3333599 wikiPageWikiLink Q369472.
- Q3333599 wikiPageWikiLink Q3834766.
- Q3333599 wikiPageWikiLink Q4300351.
- Q3333599 wikiPageWikiLink Q4480008.
- Q3333599 wikiPageWikiLink Q479473.
- Q3333599 wikiPageWikiLink Q633824.
- Q3333599 wikiPageWikiLink Q8373659.
- Q3333599 wikiPageWikiLink Q901663.
- Q3333599 wikiPageWikiLink Q9629300.
- Q3333599 comment "The Car–Parrinello method is a type of molecular dynamics, usually employing periodic boundary conditions, planewave basis sets, and density functional theory, proposed by Roberto Car and Michele Parrinello in 1985, who were subsequently awarded the Dirac Medal by ICTP in 2009.In contrast to Born–Oppenheimer molecular dynamics wherein the nuclear (ions) degree of freedom are propagated using ionic forces which are calculated at each iteration by approximately solving the electronic problem with conventional matrix diagonalization methods, the Car–Parrinello method explicitly introduces the electronic degrees of freedom as (fictitious) dynamical variables, writing an extended Lagrangian for the system which leads to a system of coupled equations of motion for both ions and electrons. ".
- Q3333599 label "Car–Parrinello method".