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- Car–Parrinello_method 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.".
- Car–Parrinello_method wikiPageID "2181813".
- Car–Parrinello_method wikiPageLength "5143".
- Car–Parrinello_method wikiPageOutDegree "22".
- Car–Parrinello_method wikiPageRevisionID "682923068".
- Car–Parrinello_method wikiPageWikiLink Adiabatic_theorem.
- Car–Parrinello_method wikiPageWikiLink Basis_set_(chemistry).
- Car–Parrinello_method wikiPageWikiLink Born–Oppenheimer_approximation.
- Car–Parrinello_method wikiPageWikiLink Boundary_value_problem.
- Car–Parrinello_method wikiPageWikiLink Car–Parrinello_molecular_dynamics.
- Car–Parrinello_method wikiPageWikiLink Category:Density_functional_theory.
- Car–Parrinello_method wikiPageWikiLink Category:Molecular_dynamics.
- Car–Parrinello_method wikiPageWikiLink Computational_chemistry.
- Car–Parrinello_method wikiPageWikiLink Density_functional_theory.
- Car–Parrinello_method wikiPageWikiLink Dirac_Prize.
- Car–Parrinello_method wikiPageWikiLink Equations_of_motion.
- Car–Parrinello_method wikiPageWikiLink Ground_state.
- Car–Parrinello_method wikiPageWikiLink International_Centre_for_Theoretical_Physics.
- Car–Parrinello_method wikiPageWikiLink Kohn–Sham_equations.
- Car–Parrinello_method wikiPageWikiLink Kronecker_delta.
- Car–Parrinello_method wikiPageWikiLink Lagrangian_mechanics.
- Car–Parrinello_method wikiPageWikiLink List_of_quantum_chemistry_and_solid-state_physics_software.
- Car–Parrinello_method wikiPageWikiLink Michele_Parrinello.
- Car–Parrinello_method wikiPageWikiLink Molecular_dynamics.
- Car–Parrinello_method wikiPageWikiLink Roberto_Car.
- Car–Parrinello_method wikiPageWikiLinkText "Car–Parrinello method".
- Car–Parrinello_method wikiPageUsesTemplate Template:Cite_book.
- Car–Parrinello_method wikiPageUsesTemplate Template:Cite_journal.
- Car–Parrinello_method wikiPageUsesTemplate Template:Expand_section.
- Car–Parrinello_method wikiPageUsesTemplate Template:Merge.
- Car–Parrinello_method wikiPageUsesTemplate Template:Reflist.
- Car–Parrinello_method subject Category:Density_functional_theory.
- Car–Parrinello_method subject Category:Molecular_dynamics.
- Car–Parrinello_method hypernym Dynamics.
- Car–Parrinello_method type Software.
- Car–Parrinello_method type Dynamic.
- Car–Parrinello_method type Mechanic.
- Car–Parrinello_method type Method.
- Car–Parrinello_method type Physic.
- Car–Parrinello_method type Redirect.
- Car–Parrinello_method 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. ".
- Car–Parrinello_method label "Car–Parrinello method".
- Car–Parrinello_method sameAs Q3333599.
- Car–Parrinello_method sameAs Méthode_de_Car_et_Parrinello.
- Car–Parrinello_method sameAs カー・パリネロ法.
- Car–Parrinello_method sameAs m.06s_ym.
- Car–Parrinello_method sameAs Q3333599.
- Car–Parrinello_method wasDerivedFrom Car–Parrinello_method?oldid=682923068.
- Car–Parrinello_method isPrimaryTopicOf Car–Parrinello_method.