Publication: A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory
A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory
Date
Date
Date
Citations
Belleflamme, F., Hehn, A.-S., Iannuzzi, M., & Hutter, J. (2023). A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory. Journal of Chemical Physics, 158(5), 054111. https://doi.org/10.1063/5.0122671
Abstract
Abstract
Abstract
Accurate descriptions of intermolecular interactions are of great importance in simulations of molecular liquids. We present an electronic structure method that combines the accuracy of the Harris functional approach with the computational efficiency of approximately linear-scaling density functional theory (DFT). The non-variational nature of the Harris functional has been addressed by constructing a Lagrangian energy functional, which restores the variational condition by imposing stationarity with respect to the reference density.
Additional indexing
Creators (Authors)
- Belleflamme, Fabian
- Hehn, Anna-Sophia
Volume
Volume
Volume
Number
Number
Number
Page range/Item number
Page range/Item number
Page range/Item number
Item Type
Item Type
Item Type
In collections
Dewey Decimal Classifikation
Dewey Decimal Classifikation
Dewey Decimal Classifikation
Keywords
Language
Language
Language
Publication date
Publication date
Publication date
Date available
Date available
Date available
ISSN or e-ISSN
ISSN or e-ISSN
ISSN or e-ISSN
OA Status
OA Status
OA Status
Publisher DOI
Citations
Belleflamme, F., Hehn, A.-S., Iannuzzi, M., & Hutter, J. (2023). A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory. Journal of Chemical Physics, 158(5), 054111. https://doi.org/10.1063/5.0122671
