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How accurate is mol...
How accurate is molecular dynamics?
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- Bayer, Christian (författare)
- Weierstrass Institute for Applied Analysis and Stochastics
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- Hoel, Håkon (författare)
- KTH,Numerisk analys, NA
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- Kadir, Ashraful (författare)
- KTH,Numerisk analys, NA
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- Plechac, Petr (författare)
- Dept. of Mathematical Sciences, University of Delaware
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- Sandberg, Mattias (författare)
- KTH,Numerisk analys, NA
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- Szepessy, Anders (författare)
- KTH,Numerisk analys, NA
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- Tempone, Raul (författare)
- Division of Mathematics, King Abdullah University of Science and Technology
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(creator_code:org_t)
- 2012
- Engelska 47 s.
- Relaterad länk:
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https://kth.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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
Publikations- och innehållstyp
- vet (ämneskategori)
- rap (ämneskategori)