142 citations · 267 across the 10 of their papers we have counts for
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Non-adiabatic coupling matrix elements in a magnetic field: geometric gauge dependence and Berry phase
Tanner Culpitt, Erik I. Tellgren, Laurens D. M. Peters +1
Non-adiabatic coupling matrix elements (NACMEs) are important in quantum chemistry, particularly for molecular dynamics methods such as surface hopping. However, NACMEs are gauge d…
Unitary Coupled-Cluster for Quantum Computation of Molecular Properties in a Strong Magnetic Field
Tanner Culpitt, Erik I. Tellgren, Fabijan Pavosevic
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity tran…
Time-Dependent Nuclear-Electronic Orbital Hartree-Fock Theory in a Strong Uniform Magnetic Field
Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren +1
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable…
Molecular vibrations in the presence of velocity-dependent forces
Erik Tellgren, Tanner Culpitt, Laurens Peters +1
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-de…
Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field
Laurens D. M. Peters, Tanner Culpitt, Erik I. Tellgren +1
The Berry curvature is essential in BornOppenheimer molecular dynamics, describing the screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature…
Magnetic-Translational Sum Rule and Approximate Models of the Molecular Berry Curvature
Laurens D. M. Peters, Tanner Culpitt, Erik I. Tellgren +1
The Berry connection and curvature are key components of electronic structure calculations for atoms and molecules in magnetic fields. They ensure the correct translational behavio…
Analytic Calculation of the Berry Curvature and Diagonal Born-Oppenheimer Correction for Molecular Systems in Uniform Magnetic Fields
Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren +1
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 t…
Ab-Initio Molecular Dynamics with Screened Lorentz Forces. Part II. Efficient Propagators and Rovibrational Spectra in Strong Magnetic Fields
Laurens D. M. Peters, Tanner Culpitt, Laurenz Monzel +2
Strong magnetic fields have a large impact on the dynamics of molecules. In addition to the changes of the electronic structure, the nuclei are exposed to the Lorentz force with th…
Ab-Initio Molecular Dynamics with Screened Lorentz Forces. Part I. Calculation and Atomic Charge Interpretation of Berry Curvature
Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren +1
The dynamics of a molecule in a magnetic field is significantly different form its zero-field counterpart. One important difference in the presence of a field is the Lorentz force…
Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton Densities
Yang Yang, Kurt R. Brorsen, Tanner Culpitt +2
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-…