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
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
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
High-order harmonic generation in solid slabs beyond the single-active-electron approximation
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review A"
DOI: 10.1103/physreva.96.053418
Abstract: High-harmonic generation by a laser-driven solid slab is simulated using time-dependent density functional theory. Multiple harmonic plateaus up to very high harmonic orders are observed already at surprisingly low field strengths. The full all-electron harmonic… read more here.
Keywords: approximation; harmonic generation; kohn sham; generation ... See more keywords
Accurate Kohn-Sham auxiliary system from the ground-state density of solids
Sign Up to like & getrecommendations! Published in 2022 at "Physical Review B"
DOI: 10.1103/physrevb.107.195123
Abstract: The Kohn-Sham (KS) system is an auxiliary system whose effective potential is unknown in most cases. It is in principle determined by the ground state density, and it has been found numerically for some low-dimensional… read more here.
Keywords: system; ground state; density; kohn sham ... See more keywords
Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.99.045129
Abstract: For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT) owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example… read more here.
Keywords: many body; theory; body perturbation; perturbation theory ... See more keywords