Bonding in the helium dimer in strong magnetic fields: the role of spin and angular momentum

Austad, Jon; Borgoo, Alex; Tellgren, Erik I.; Helgaker, Trygve

doi:10.48550/arxiv.2005.04638

Cited by 1 publication

(1 citation statement)

References 56 publications

(75 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…12 Here, we present a general finite-difference implementation of the Berry curvature within the software package LONDON for ab initio molecular electronic-structure calculations in a finite magnetic field. 15 The LONDON program uses London atomic orbitals [also known as gauge-including atomic orbitals (GIAOs)] [16][17][18][19][20][21][22][23] for the gauge-origin invariant calculation of energies and molecular properties at various levels of theory including Hartree-Fock theory, 20,21,24 (current-) density functional theory, 25,26 full-configuration-interaction theory, 27,28 coupled-cluster theory, 29 and linear-response theory. 30 This work is organized as follows: Section II contains a derivation of the effective nuclear Hamiltonian in the presence of a magnetic field, along with the resulting equations of motion and the finite difference scheme for the calculation of the Berry curvature.…”

Section: Introductionmentioning

confidence: 99%

Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature

Culpitt

Peters

Tellgren

et al. 2021

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

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 as the sum of the bare nuclear Lorentz force and a screening force due to the electrons. This screening force is calculated from the Berry curvature and can change the dynamics qualitatively. It is therefore important to include the contributions from the Berry curvature in molecular dynamics simulations in a magnetic field. In this work, we present a scheme for calculating the Berry curvature numerically using a finite-difference technique, addressing challenges related to the arbitrary global phase of the wave function. The Berry curvature is calculated as a function of bond distance for H 2 at the restricted and unrestricted Hartree-Fock levels of theory and for CH + as a function of the magnetic field strength at the restricted Hartree-Fock level of theory. The calculations are carried out using basis sets of contracted Gaussian functions equipped with London phase factors (London orbitals) to ensure gauge-origin invariance. In this paper, we also interpret the Berry curvature in terms of atomic charges and discuss its convergence in basis sets with and without London phase factors. The calculation of the Berry curvature allows for its inclusion in ab initio molecular dynamics simulations in a magnetic field.

show abstract