Adaptive accuracy control for Car-Parrinello simulations

DOI10.1007/s002110050445zbMath0933.81005OpenAlexW2157423013MaRDI QIDQ1805998

Christof Schütte, Folkmar A. Bornemann

Publication date: 4 April 2000

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

Full work available at URL: https://doi.org/10.1007/s002110050445

zbMATH Keywords

molecular dynamicsBorn-Oppenheimer approximationquantum adiabatic approximationCar-Parrinello simulations

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Perturbation theories for operators and differential equations in quantum theory (81Q15) Applications to the sciences (65Z05) Molecular physics (81V55)

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