Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models
Anders M. N. Niklasson
Topics & Concepts
Formalism (music)Density functional theoryBorn–Oppenheimer approximationStatistical physicsMolecular dynamicsRelaxation (psychology)Charge (physics)LagrangianOrbital-free density functional theoryPhysicsDensity matrixCharge densityClassical mechanicsQuantum mechanicsTheoretical physicsTime-dependent density functional theoryMoleculeMusicalQuantumPsychologySocial psychologyVisual artsArtMachine Learning in Materials ScienceProtein Structure and DynamicsSpectroscopy and Quantum Chemical Studies