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.
Highlights
We present a review of ab initio molecular dynamics from a computational perspective and from first principles
We have presented a comprehensive, but yet concise, review of ab initio molecular dynamics from a computational perspective and from first principles
Fourier transforms, which constitute an essential part of many molecular simulations, may be evaluated with high performance on graphical processing units or graphics processing units (GPU) [54]
Summary
Electronic interaction with the pseudopotential, the representation of orbitals in terms of a functional basis, the use of the Fourier and wavelet transform in order to reduce the computational complexity, and the simulation of larger systems with hybrid molecular dynamics In the subsection, we consider two important approximations of the Schrodinger equation, namely, the adiabatic and the Born–Oppenheimer approximations, which aim to reduce such a complexity These approximations, as well as those that later follow, reduce substantially the duration of the calculations allowing for larger molecular systems to be simulated and longer time-scales to be explored [8, 9]. We introduce another approximation, in which the motion of heavy nuclei is described by a semiclassical equation
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