Methods of density functional theory in one dimension
Abstract
Density functional theory is formally justified by an existence proof. As such, the need for computational methods to study the theory is a useful route to understanding the full theory. In this paper, we discuss the numerical strategies to efficiently evaluate computations for Kohn-Sham systems in one dimension and also methods for determining exact properties, including time-dependence. An accompanying library is also available for computing one-dimensional density functional theory and publicly available. The expressions used to implement the density functional in one-dimension are surveyed. An alternative justification for a gradient-based technique is also shown that can be applied to time-dependent evolution of the exact Kohn-Sham potential.
Related
- A sharp gradient-corrected Lieb--Thirring inequality in one dimension with applications to density functional theory
- Accurately Generalizing Deep-Learning Hamiltonian Methods to Plane-Wave Density Functional Theory
- Octupole deformation in even-even Ra isotopes from covariant density functional theory with localized exchange terms in a three-dimensional lattice space
- The inverse problem of time-dependent density functional theory on the torus
- Bulk Boundary Condition for Semi-Infinite Surfaces in Density Functional Theory
BibTeX
@misc{baker2026methods,
title = {{Methods of density functional theory in one dimension}},
author = {Thomas E. Baker and Kasey Chen},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.26012},
eprint = {2610.26012},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.26012},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Methods of density functional theory in one dimension
AU - Thomas E. Baker
AU - Kasey Chen
PY - 2026
DA - 2026/10/19
PB - arXiv
DO - 10.48550/arxiv.2610.26012
UR - https://arxiv.org/abs/2610.26012
AB - Density functional theory is formally justified by an existence proof. As such, the need for computational methods to study the theory is a useful route to understanding the full theory. In this paper, we discuss the numerical strategies to efficiently evaluate computations for Kohn-Sham systems in one dimension and also methods for determining exact properties, including time-dependence. An accompanying library is also available for computing one-dimensional density functional theory and publicly available. The expressions used to implement the density functional in one-dimension are surveyed. An alternative justification for a gradient-based technique is also shown that can be applied to time-dependent evolution of the exact Kohn-Sham potential.
ER -