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Computational error...
Computational error estimates for Born-Oppenheimer molecular dynamics with nearly crossing potential surfaces
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Bayer, C. (författare)
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Hoel, Håkon (författare)
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- Kadir, Ashraful (författare)
- KTH,Numerisk analys, NA
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Plechác, Petr (författare)
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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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(creator_code:org_t)
- 2015-08-05
- 2015
- Engelska.
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Ingår i: Applied Mathematics Research eXpress. - : Oxford University Press. - 1687-1200 .- 1687-1197. ; :2, s. 329-417
- Relaterad länk:
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https://academic.oup...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The difference of the values of observables for the time-independent Schrödinger equation, with matrix-valued potentials, and the values of observables for ab initio Born-Oppenheimer molecular dynamics, of the ground state, depends on the probability to be in excited states, and the electron/nuclei mass ratio. The paper first proves an error estimate (depending on the electron/nuclei mass ratio and the probability to be in excited states) for this difference of microcanonical observables, assuming that molecular dynamics space-time averages converge, with a rate related to the maximal Lyapunov exponent. The error estimate is uniform in the number of particles and the analysis does not assume a uniform lower bound on the spectral gap of the electron operator and consequently the probability to be in excited states can be large. A numerical method to determine the probability to be in excited states is then presented, based on Ehrenfest molecular dynamics, and stability analysis of a perturbed eigenvalue problem.
Ämnesord
- NATURVETENSKAP -- Matematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics (hsv//eng)
Nyckelord
- HIGH-ORDER CORRECTIONS
- NUMERICAL-ANALYSIS
- QUANTUM
- PROPAGATION
- ERGODICITY
- OPERATORS
- APPROXIMATION
- SYSTEMS
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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