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Cited by 629Advanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular InteractionsSpectroscopy and Quantum Chemical Studies

Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of ( H 2 O ) 2

Barnett, Robert N., Landman, Uzi·1993·Physical Review B
DOI 10.1103/physrevb.48.2081
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Abstract

A method for calculations of the ground-state energy and structure of finite systems and for molecular-dynamics simulations of the evolution of the nuclei on the Born-Oppenheimer ground-state electronic potential-energy surface is described. The method is based on local-spin-density functional theory, using nonlocal pseudopotentials and a plane-wave basis set. Evaluations of Hamiltonian matrix elements and the operations on the wave functions are performed using a dual-space representation. The method, which does not involve a supercell, affords accurate efficient simulations of neutral or charged finite systems which possess, or may develop, multipole moments. Since the ground-state electronic energy and the forces on the ions are calculated for each nuclear configuration during a dynammical simulation, a relatively large time step can be used to integrate the classical equations of motion of the nuclei (1--10 fs, depending on the characteristic frequencies of the ionic degrees of freedom). The method is demonstrated via a study of the energetics, structure, and dynamics of the water dimer, (${\mathrm{H}}_{2}$O${)}_{2}$, yielding results in agreement with experimental data and other theoretical calculations. In addition to the properties of the ground state of the dimer, higher-energy transition structures involved in transformations between equivalent structures of the (${\mathrm{H}}_{2}$O${)}_{2}$ molecule, were studied, and finite temperature simulations of the dynamics of such transformations are presented.

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Crossref · 10.1103/physrevb.48.2081

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  • Krylov subspace methods make it possible to approximate e^{-iH}v for a given vector v by solely performing matrix-vector multiplications, which is efficient for large matrices.

    “Finally, the Krylov subspace methods (e.g. the Lanczos method for Hermitian matrices) make it possible to approximate e -iH v for a given vector v , by solely performing matrix-vector multiplications 154,157 . This is efficient for large matrices.”

    From Quantum Chemistry in the Age of Quantum Computing (2019) · cites this paper as [154]

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Authors
Barnett, R. N., & Landman, U.
Affiliations
Georgia Institute of Technology (US)
ORCID
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
1993-07-15
Volume
48
Issue
4
Pages
2081-2097
ISSN
  • 0163-1829 (ISSN-L)
  • 1095-3795
DOI
10.1103/physrevb.48.2081
OpenAlex
W2028228833
Cited by
629
References
67
Citations by year
2026: 19 · 2025: 33 · 2024: 22 · 2023: 30 · 2022: 22 · 2021: 29 · 2020: 23 · 2019: 16 · 2018: 13 · 2017: 17 · 2016: 5 · 2015: 16 · 2014: 14 · 2013: 12 · 2012: 15
FWCI
7.37
Type
journal article
Language
en
Open access
closed
Licence
link.aps.org/licenses/aps-default-license (vor)
Locations
  • Physical review. B, Condensed matter (publishedVersion)
  • PubMed (publishedVersion)
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
Keywords
Born-Oppenheimer molecular dynamics, water dimer, finite systems, nonlocal pseudopotentials, plane-wave basis, transition structures, finite temperature dynamics, multipole moments, charged systems

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