Browsing Kjemisk institutt by Author "Peters, Laurens"

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  • Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature 
    Culpitt, Tanner Phillip; Peters, Laurens; Tellgren, Erik Ingemar; Helgaker, Trygve (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    The dynamics of a molecule in a magnetic field is significantly different from its zero-field counterpart. One important difference in the presence of a field is the Lorentz force acting on the nuclei, which can be decomposed ...
  • Analytic calculation of the Berry curvature and diagonal Born-Oppenheimer correction for molecular systems in uniform magnetic fields 
    Culpitt, Tanner Phillip; Peters, Laurens; Tellgren, Erik Ingemar; Helgaker, Trygve (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    The diagonal nonadiabatic term arising from the Born–Oppenheimer wave function ansatz contains contributions from a vector and scalar potential. The former is provably zero when the wave function can be taken to be real ...
  • Berry population analysis: Atomic charges from the Berry curvature in a magnetic field 
    Peters, Laurens; Culpitt, Tanner Phillip; Tellgren, Erik Ingemar; Helgaker, Trygve (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    The Berry curvature is essential in Born–Oppenheimer molecular dynamics, describing the screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature can be understood as the external magnetic ...
  • Magnetic-translational sum rule and approximate models of the molecular Berry curvature 
    Peters, Laurens; Culpitt, Tanner Phillip; Tellgren, Erik Ingemar; Helgaker, Trygve (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2022)
    The Berry connection and curvature are key components of electronic structure calculations for atoms and molecules in magnetic fields. They ensure the correct translational behavior of the effective nuclear Hamiltonian and ...
  • Molecular dynamics of linear molecules in strong magnetic fields 
    Monzel, Laurenz; Pausch, Ansgar; Peters, Laurens; Tellgren, Erik Ingemar; Helgaker, Trygve; Klopper, Wim (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    Molecular rotations and vibrations have been extensively studied by chemists for decades, both experimentally using spectroscopic methods and theoretically with the help of quantum chemistry. However, the theoretical ...
  • Molecular vibrations in the presence of velocity-dependent forces 
    Tellgren, Erik Ingemar; Culpitt, Tanner Phillip; Peters, Laurens; Helgaker, Trygve (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2023)
    A semiclassical theory of small oscillations is developed for nuclei that are subject to velocity-dependent forces in addition to the usual interatomic forces. When the velocity-dependent forces are due to a strong magnetic ...
  • Propagators for molecular dynamics in a magnetic field 
    Peters, Laurens; Tellgren, Erik Ingemar; Helgaker, Trygve (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Ab initio molecular dynamics in a magnetic field requires solving equations of motion with velocity-dependent forces – namely, the Lorentz force arising from the nuclear charges moving in a magnetic field and the Berry ...