A diagonalization‐free optimization algorithm for solving Kohn–Sham equations of closed‐shell molecules
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26472
Abstract: A local optimization algorithm for solving the Kohn–Sham equations is presented. It is based on a direct minimization of the energy functional under the equality constraints representing the Grassmann Manifold. The algorithm does not require… read more here.
Keywords: solving kohn; algorithm solving; kohn sham; optimization algorithm ... See more keywords
The density response kernel, the Fukui function, and other response functions from the Kohn–Sham orbitals
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2465-7
Abstract: AbstractA novel approach to the response theory for the Kohn–Sham formalism is presented, and it shows that the linear responses of the electron density to changes in the number of electrons and in the external… read more here.
Keywords: density response; response; kohn sham; density ... See more keywords
Unmasking Static Correlation Error in Hybrid Kohn-Sham Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00585
Abstract: To uncover the way hybrid Hartree-Fock exchange brings static correlation error into Kohn-Sham density functional theory, we compared the potential energy curves of four diatomic molecules, namely H2, F2, HF, and NaF, using restricted and… read more here.
Keywords: correlation error; theory; kohn sham; correlation ... See more keywords
Secondary Kinetic Peak in the Kohn-Sham Potential and Its Connection to the Response Step.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00332
Abstract: We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential, namely, the kinetic, the N - 1, and the conditional potentials. These components show… read more here.
Keywords: potential connection; peak kohn; sham potential; kohn sham ... See more keywords
Reconstruction of Exchange-Correlation Potentials from Their Matrix Representations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00655
Abstract: Within a basis set of one-electron functions that form linearly independent products (LIPs), it is always possible to construct a unique local (multiplicative) real-space potential that is precisely equivalent to an arbitrary given operator. Although… read more here.
Keywords: correlation potentials; potentials matrix; basis; kohn sham ... See more keywords
Machine-Learned Kohn-Sham Hamiltonian Mapping for Nonadiabatic Molecular Dynamics.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00008
Abstract: In this work, we report a simple, efficient, and scalable machine-learning (ML) approach for mapping non-self-consistent Kohn-Sham Hamiltonians constructed with one kind of density functional to the nearly self-consistent Hamiltonians constructed with another kind of… read more here.
Keywords: hamiltonian mapping; kohn sham; machine; mapping ... See more keywords
How the Piecewise-Linearity Requirement for the Density Affects Quantities in the Kohn–Sham System
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.4c01152
Abstract: Kohn–Sham (KS) density functional theory (DFT) is an extremely popular, in-principle exact method, which can describe any many-electron system by introducing an auxiliary system of noninteracting electrons with the same density. When the number of… read more here.
Keywords: system; kohn sham; linearity requirement; density ... See more keywords
Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01060
Abstract: Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn-Sham (DEKS) theory. In this approach, the electronic energy equals the sum… read more here.
Keywords: energy; kohn sham; exchange correlation; theory ... See more keywords
Real-space Kohn-Sham density functional theory for complex energy applications.
Sign Up to like & getrecommendations! Published in 2025 at "Chemical communications"
DOI: 10.1039/d5cc01820j
Abstract: Real-space Kohn-Sham density functional theory (real-space KS-DFT) enables large-scale electronic structure simulations that is particularly well-suited for the modern high-performance computing (HPC) architectures. This feature article reviews its theoretical foundations, highlights the algorithmic advances and… read more here.
Keywords: sham density; kohn sham; space; real space ... See more keywords
Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review A"
DOI: 10.1103/physreva.104.032821
Abstract: By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist… read more here.
Keywords: time dependent; kohn sham; helium atom; dynamics helium ... See more keywords
Comment on “Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices”
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review A"
DOI: 10.1103/physreva.96.046501
Abstract: Hubertus J. J. van Dam [Phys. Rev. A 93, 052512, 2016] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wavefunction of fictitious non-interacting… read more here.
Keywords: system; kohn sham; density; generalization kohn ... See more keywords