Ab initioquantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation theory

DOI10.1080/08927020601052922zbMath1113.81332OpenAlexW2036873990MaRDI QIDQ3445903

Masanori Tachikawa, Motoyuki Shiga

Publication date: 7 June 2007

Published in: Molecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/08927020601052922

zbMATH Keywords

watermolecular dynamicsab initioQM/MM

Mathematics Subject Classification ID

Perturbation theories for operators and differential equations in quantum theory (81Q15) Software, source code, etc. for problems pertaining to quantum theory (81-04) Molecular physics (81V55)

Cites Work

• New challenges in quantum chemistry: quests for accurate calculations for large molecular systems

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