Quantum dynamics via adiabatic ab initio centroid molecular dynamics

DOI10.1016/S0010-4655(99)00208-8zbMath1006.81568OpenAlexW2041272762MaRDI QIDQ1612032

Dominik Marx, Glenn J. Martyna, Mark E. Tuckerman

Publication date: 28 August 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0010-4655(99)00208-8

zbMATH Keywords

quasiclassical approximationCar-Parrinello ab initio molecular dynamicschemically complex many-body systemsHohenberg-Kohn-Sham density functional theorypath integral simulation methodreal-time quantum dynamics

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70) Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Molecular physics (81V55)

Related Items (3)

Convergence of stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation ⋮ Correlated tunneling in hydrogen bonds ⋮ Phase-Space Formulation of Thermodynamic and Dynamical Properties of Quantum Particles

Uses Software

• CPMD

Cites Work

• Determination of Thermodynamic Green's Functions
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