Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

Physical review. B./Physical review. B

Extended Kohn-Sham and quasiparticle theories: Applicability of GW( Γ ) methods to initially excited eigenstates

Anonymous, Takeru Nakashima, Hannes Raebiger

Published Jun 29, 2026• 0 citations
Publisher
DOI
10.1103/4ynq-fg7c

Related papers

Exact Kohn-Sham eigenstates versus quasi-particles in simple models of strongly correlated electrons

Jaime Ferrer, Diego J. Carrascal

Bulletin of the American Physical Society•Feb 27, 2012•0 citations

Exact Kohn-Sham eigenstates versus quasiparticles in simple models of strongly correlated electrons

Diego J. Carrascal, Jaime Ferrer

We present analytic expressions for the exact density functional and Kohn-Sham Hamiltonian of simple tight-binding models of correlated electrons. These are the single- and double-site versions of the Anderson, Hubbard, and spinless fermion models. The exact exchange and correlation potentials keep the full nonlocal dependence on electron occupations. The analytic expressions allow us to compare the Kohn-Sham eigenstates of exact density functional theory with the many-body quasiparticle states of these correlated-electron systems. The exact Kohn-Sham spectrum describes correctly many of the nontrivial features of the many-body quasiparticle spectrum such as, for example, the precursors of the Kondo peak. However, we find that some pieces of the quasiparticle spectrum are missing because the many-body phase space for electron and hole excitations is richer.

arXiv:1107.4377•Physical Review B•Jan 12, 2012•30 citations

Model Wavefunctions For Non-Abelian Quasiparticles

Bogdan Andrei Bernevig, F. D. M. Haldane

Bulletin of the American Physical Society•Mar 10, 2008•0 citations

Time-dependent generalized Kohn–Sham theory

Roi Baer, Leeor Kronik

The European Physical Journal B•Jul 1, 2018•88 citations

Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic G W Approach

Daniel Neuhauser, Yi Gao, Christopher Arntsen +3 more

We develop a formalism to calculate the quasiparticle energy within the GW many-body perturbation correction to the density functional theory. The occupied and virtual orbitals of the Kohn-Sham Hamiltonian are replaced by stochastic orbitals used to evaluate the Green function G, the polarization potential W, and, thereby, the GW self-energy. The stochastic GW (sGW) formalism relies on novel theoretical concepts such as stochastic time-dependent Hartree propagation, stochastic matrix compression, and spatial or temporal stochastic decoupling techniques. Beyond the theoretical interest, the formalism enables linear scaling GW calculations breaking the theoretical scaling limit for GW as well as circumventing the need for energy cutoff approximations. We illustrate the method for silicon nanocrystals of varying sizes with N_{e}>3000 electrons.

arXiv:1402.5035•Physical Review Letters•Aug 11, 2014•159 citations

Exposing minimal composition of Kohn–Sham theory and its extendability

Hitoshi Nakada

Abstract Reducing the many-fermion problem to a set of single-particle (s.p.) equations, the Kohn–Sham (KS) theory has provided a practical tool to implement ab initio calculations of ground-state energies and densities in many-electron systems. There have been attempts to extend the KS theory so that it could describe other physical quantities, or it could be applied to other many-fermion systems. By generalizing and reformulating the KS theory in terms of the 1-body density matrix, we expose the minimal composition of the theory that enables the reduction of the many-fermion problem to the s.p. equations. Based on the reformulation, several basic issues are reconsidered. The v- and N-representabilities for the KS theory are distinguished from those for the Hohenberg-Kohn theorem. Criteria for the extendability of the KS theory are addressed.

arXiv:2108.01232•Physica Scripta•Aug 29, 2023•3 citations
We present analytic expressions for the exact density functional and Kohn-Sham Hamiltonian of simple tight-binding models of correlated electrons. These are the single- and double-site versions of the Anderson, Hubbard, and spinless fermion models. The exact exchange and correlation potentials keep the full nonlocal dependence on electron occupations. The analytic expressions allow us to compare the Kohn-Sham eigenstates of exact density functional theory with the many-body quasiparticle states of these correlated-electron systems. The exact Kohn-Sham spectrum describes correctly many of the nontrivial features of the many-body quasiparticle spectrum such as, for example, the precursors of the Kondo peak. However, we find that some pieces of the quasiparticle spectrum are missing because the many-body phase space for electron and hole excitations is richer.
We develop a formalism to calculate the quasiparticle energy within the GW many-body perturbation correction to the density functional theory. The occupied and virtual orbitals of the Kohn-Sham Hamiltonian are replaced by stochastic orbitals used to evaluate the Green function G, the polarization potential W, and, thereby, the GW self-energy. The stochastic GW (sGW) formalism relies on novel theoretical concepts such as stochastic time-dependent Hartree propagation, stochastic matrix compression, and spatial or temporal stochastic decoupling techniques. Beyond the theoretical interest, the formalism enables linear scaling GW calculations breaking the theoretical scaling limit for GW as well as circumventing the need for energy cutoff approximations. We illustrate the method for silicon nanocrystals of varying sizes with N_{e}>3000 electrons.
Abstract Reducing the many-fermion problem to a set of single-particle (s.p.) equations, the Kohn–Sham (KS) theory has provided a practical tool to implement ab initio calculations of ground-state energies and densities in many-electron systems. There have been attempts to extend the KS theory so that it could describe other physical quantities, or it could be applied to other many-fermion systems. By generalizing and reformulating the KS theory in terms of the 1-body density matrix, we expose the minimal composition of the theory that enables the reduction of the many-fermion problem to the s.p. equations. Based on the reformulation, several basic issues are reconsidered. The v- and N-representabilities for the KS theory are distinguished from those for the Hohenberg-Kohn theorem. Criteria for the extendability of the KS theory are addressed.