A mathematical investigation of the Car-Parrinello method

DOI10.1007/s002110050316zbMath0887.34026OpenAlexW2114218587MaRDI QIDQ1377020

Christof Schütte, Folkmar A. Bornemann

Publication date: 1 February 1998

Published in: Numerische Mathematik (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s002110050316

zbMATH Keywords

molecular dynamicsquantum adiabatic approximationCar-Parrinello methodtime-dependent Born-Oppenheimer approximationtwo-time-scale asymptotics

Mathematics Subject Classification ID

Nonlinear oscillations and coupled oscillators for ordinary differential equations (34C15) Perturbation theories for operators and differential equations in quantum theory (81Q15) Molecular physics (81V55) Ordinary differential equations and systems on manifolds (34C40) Holonomic systems related to the dynamics of a system of particles (70F20)

Related Items

Towards sharp error analysis of extended Lagrangian molecular dynamics, Disordered crystals from first principles. I: Quantifying the configuration space, From atoms to crystals: a mathematical journey