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• W2802863500 abstract "Ab initio molecular dynamics is an irreplaceable technique for the realistic simulation of complex molecular systems and processes from first principles. This paper proposes a comprehensive and self-contained review of ab initio molecular dynamics from a computational perspective and from first principles. Quantum mechanics is presented from a molecular dynamics perspective. Various approximations and formulations are proposed, including the Ehrenfest, Born–Oppenheimer, and Hartree–Fock molecular dynamics. Subsequently, the Kohn–Sham formulation of molecular dynamics is introduced as well as the afferent concept of density functional. As a result, Car–Parrinello molecular dynamics is discussed, together with its extension to isothermal and isobaric processes. Car–Parrinello molecular dynamics is then reformulated in terms of path integrals. Finally, some implementation issues are analysed, namely, the pseudopotential, the orbital functional basis, and hybrid molecular dynamics." @default.
• W2802863500 created "2018-05-17" @default.
• W2802863500 creator A5038613507 @default.
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• W2802863500 date "2018-04-29" @default.
• W2802863500 modified "2023-10-13" @default.
• W2802863500 title "Computational Methods for Ab Initio Molecular Dynamics" @default.
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• W2802863500 doi "https://doi.org/10.1155/2018/9839641" @default.
• W2802863500 hasPublicationYear "2018" @default.
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