Canonical quantum observables for molecular systems approximated by ab initio molecular dynamics

DOI10.1007/s00023-018-0699-xzbMath1402.81265arXiv1611.04909OpenAlexW2963076991WikidataQ129598032 ScholiaQ129598032MaRDI QIDQ1783928

Anders Szepessy, Mattias Sandberg, Petr Plecháč, Aku Kammonen

Publication date: 21 September 2018

Published in: Annales Henri Poincaré (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1611.04909

zbMATH Keywords

Schrödinger equationmolecular dynamicsGibbs ensemblesHamiltonian symbols

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Selfadjoint operator theory in quantum theory, including spectral analysis (81Q10) Molecular physics (81V55) Statistical thermodynamics (82B30)

Related Items

Canonical mean-field molecular dynamics derived from quantum mechanics, Classical Langevin dynamics derived from quantum mechanics, Correction to: ``Canonical quantum observables for molecular systems approximated by ab initio molecular dynamics

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