Exact and model exchange-correlation potentials for open-shell systems
The conventional approaches to the inverse density functional theory problem typically
assume nondegeneracy of the Kohn–Sham (KS) eigenvalues, greatly hindering their use in …
assume nondegeneracy of the Kohn–Sham (KS) eigenvalues, greatly hindering their use in …
Discontinuities of kinetic energy densities within finite and complete basis sets
CC Moore, VN Staroverov - The Journal of Physical Chemistry A, 2024 - ACS Publications
Although electron densities are always continuous, other ingredients of density-functional
approximations can be sharply discontinuous at isolated points. In particular, the positive …
approximations can be sharply discontinuous at isolated points. In particular, the positive …
Jump discontinuities of finite-basis-set exchange–correlation potentials at atomic nuclei
CC Moore, VN Staroverov - The Journal of Chemical Physics, 2024 - pubs.aip.org
The kinetic energy density of electrons and the gradient of the electron density have
pronounced jump discontinuities at the positions of the atomic nuclei in molecules. Certain …
pronounced jump discontinuities at the positions of the atomic nuclei in molecules. Certain …
Kohn–Sham Density in a Slater Orbital Basis Set
AE Rask, L Li, PM Zimmerman - The Journal of Physical Chemistry …, 2024 - ACS Publications
Finite, atom-centered Slater basis sets are used to determine approximate Kohn–Sham
molecular orbitals. This is achieved by minimizing the kinetic energy plus the sum-squared …
molecular orbitals. This is achieved by minimizing the kinetic energy plus the sum-squared …
Accelerating inverse Kohn-Sham calculations using reduced density matrices
The Ryabinkin-Kohut-Staroverov (RKS) and Kanungo-Zimmerman-Gavini (KZG) methods
offer two approaches to find exchange-correlation (XC) potentials from ground state …
offer two approaches to find exchange-correlation (XC) potentials from ground state …