[HTML][HTML] Current density functional framework for spin–orbit coupling
Relativistic two-component density functional calculations are carried out in a non-collinear
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …
Rotational factors and Lorentz forces of molecules and solids from density functional perturbation theory
Applied magnetic fields can couple to atomic displacements via generalized Lorentz forces,
which are commonly expressed as gyromagnetic g factors. We develop an efficient first …
which are commonly expressed as gyromagnetic g factors. We develop an efficient first …
Magnetic-translational sum rule and approximate models of the molecular Berry curvature
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 …
for atoms and molecules in magnetic fields. They ensure the correct translational behavior of …
Berry population analysis: Atomic charges from the berry curvature in a magnetic field
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 …
screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature can …
Bonding in the helium dimer in strong magnetic fields: the role of spin and angular momentum
J Austad, A Borgoo, EI Tellgren… - Physical Chemistry …, 2020 - pubs.rsc.org
We investigate the helium dimer in strong magnetic fields, focusing on the spectrum of low-
lying electronic states and their dissociation curves, at the full configuration-interaction level …
lying electronic states and their dissociation curves, at the full configuration-interaction level …
Relativistic nonorthogonal configuration interaction: application to L 2, 3-edge X-ray spectroscopy
In this article, we develop a relativistic exact-two-component nonorthogonal configuration
interaction (X2C-NOCI) for computing L-edge X-ray spectra. This article to our knowledge is …
interaction (X2C-NOCI) for computing L-edge X-ray spectra. This article to our knowledge is …
Tuning ultrafast time‐evolution of photo‐induced charge‐transfer states: A real‐time electronic dynamics study in substituted indenotetracene derivatives
L Crisci, F Coppola, A Petrone… - Journal of Computational …, 2024 - Wiley Online Library
Photo‐induced charge transfer (CT) states are pivotal in many technological and biological
processes. A deeper knowledge of such states is mandatory for modeling the charge …
processes. A deeper knowledge of such states is mandatory for modeling the charge …
Novel pseudomomentum-translational sum rule for the molecular Berry curvature
D Steinmetz, A Pausch - 2025 - chemrxiv.org
The molecular Berry curvature plays an important role for electronic structure calculations
within the adiabatic Born–Oppenheimer approximation and is connected to many magnetic …
within the adiabatic Born–Oppenheimer approximation and is connected to many magnetic …
Expanding the Electronic Structure Toolkit for f-Element Chemistry: Advances, Best Practices, and Examples
J Yu - 2022 - escholarship.org
In recent years, collaborative studies that leverage experimental synthesis, spectroscopic
characterization, and electronic structure analysis have enabled significant advances in f …
characterization, and electronic structure analysis have enabled significant advances in f …
Expanding the Electronic Structure Toolkit for f-Element Chemistry: Advances, Best Practices, and Examples
MY Jason - 2022 - search.proquest.com
In recent years, collaborative studies that leverage experimental synthesis, spectroscopic
characterization, and electronic structure analysis have enabled significant advances in f …
characterization, and electronic structure analysis have enabled significant advances in f …