How accurate is molecular dynamics?

• Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schrödinger observables for a molecular system with an electron spectral gap, in the limit of large ratio of nuclei and electron masses, without assuming that the nuclei are localized to vanishing domains. The derivation, based on a Hamiltonian system interpretation of the Schrödinger equation and stability of the corresponding hitting time Hamilton-Jacobi equation for non ergodic dynamics, bypasses the usual separation of nuclei and electron wave functions, includes caustic states and gives a different perspective on theBorn-Oppenheimer approximation, Schrödinger Hamiltonian systems and numerical simulation in molecular dynamics modeling at constant energy.

Ämnesord

NATURVETENSKAP  -- Matematik -- Matematisk analys (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Mathematical Analysis (hsv//eng)

NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)

Nyckelord

Born-Oppenheimer approximation

WKB expansion

caustics

Fourier integral operators

Schrödinger operators

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vet (ämneskategori)

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