Buchumschlag

Efficient plane-wave approach to generalized Kohn-Sham density-functional theory of solids with mixed deterministic/stochastic exchange

Fuente: arXiv

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Allen, Tucker, Li, Barry Y., Duong, Tim, Williams, Kajsa, Neuhauser, Daniel
Format:	Preprint
Veröffentlicht:	2025
Schlagworte:	Materials Science Chemical Physics
Online-Zugang:	Acceder al recurso
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge

Exactly factorized molecular Kohn-Sham density functional theory
von: Dupuy, Lucien, et al.
Veröffentlicht: (2026)

Kohn-Sham density encoding rescues coupled cluster theory for strongly correlated molecules
von: Zamani, Abdulrahman Y., et al.
Veröffentlicht: (2026)

Parameterized Attenuated Exchange for Generalized TDHF@$v_W$ Applications
von: Li, Barry Y., et al.
Veröffentlicht: (2025)

Exact density-functional theory as parallel ensemble variational hierarchies: from Lieb's formulation to Kohn-Sham theory
von: Sheng, Nan
Veröffentlicht: (2026)

Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid TDDFT
von: Chen, Kyle, et al.
Veröffentlicht: (2025)

No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes
von: Bradbury, Nadine C., et al.
Veröffentlicht: (2024)

GW with hybrid functionals for large molecular systems
von: Allen, Tucker, et al.
Veröffentlicht: (2024)

Note on a rigorous derivation of self-consistent double-hybrid functional theory via generalized Kohn-Sham theory and cumulant approximation
von: Tran, Lan Nguyen
Veröffentlicht: (2026)

Environment-Induced Exciton Renormalization in the Photosystem II Reaction Center
von: Allen, Tucker, et al.
Veröffentlicht: (2026)

Accelerating inverse Kohn-Sham calculations using reduced density matrices
von: Kanungo, Bikash, et al.
Veröffentlicht: (2024)

Benchmarking and contrasting exchange-correlation functional differences in response to static correlation in unrestricted Kohn-Sham and a hybrid 1-electron reduced density matrix functional theory
von: Gibney, Daniel, et al.
Veröffentlicht: (2025)

Kohn-Sham inversion with mathematical guarantees
von: Herbst, Michael F., et al.
Veröffentlicht: (2024)

A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix
von: Zhang, Liwei, et al.
Veröffentlicht: (2025)

Density functional theory beyond the Born-Oppenheimer approximation: Exact mapping onto an electronically non-interacting Kohn-Sham molecule
von: Fromager, Emmanuel, et al.
Veröffentlicht: (2023)

PyGSC: A Python tool for correcting Kohn-Sham orbital energies by mitigating the delocalization error of density functional approximations
von: An, Zipeng, et al.
Veröffentlicht: (2026)

Self-interaction corrected Kohn-Sham effective potentials using the density-consistent effective potential method
von: Diaz, Carlos M., et al.
Veröffentlicht: (2021)

Automatic generation of density fitting auxiliary basis sets for all electron Dirac-Kohn-Sham calculations
von: Antonini, Nicolo', et al.
Veröffentlicht: (2025)

Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
von: Slattery, Samuel A., et al.
Veröffentlicht: (2024)

Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation
von: Slattery, Samuel A., et al.
Veröffentlicht: (2024)

A unified variational framework for the inverse Kohn-Sham problem
von: Sheng, Nan
Veröffentlicht: (2026)

Convergence of the regularized Kohn-Sham iteration in Banach spaces
von: Penz, Markus, et al.
Veröffentlicht: (2020)

Modelling the Kohn-Sham potential for molecular dissociation with orbital-independent functionals: a proof of principle
von: Giarrusso, Sara, et al.
Veröffentlicht: (2024)

Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory
von: Finley, James P.
Veröffentlicht: (2005)

Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems
von: Li, Yunyang, et al.
Veröffentlicht: (2025)

Generalized Kohn-Sham Approach for the Electronic Band Structure of Spin-Orbit Coupled Materials
von: Desmarais, Jacques K., et al.
Veröffentlicht: (2023)

Stochastic GW with the Orthogonalized Projector Augmented Wave Method
von: Bazile, Dimitri, et al.
Veröffentlicht: (2026)

"Ensemblization" of density functional theory
von: Gould, Tim, et al.
Veröffentlicht: (2025)

Excited-State-Specific Kohn-Sham Formalism for the Asymmetric Hubbard Dimer
von: Loos, Pierre-François, et al.
Veröffentlicht: (2024)

Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations
von: Sereda, Mykola, et al.
Veröffentlicht: (2024)

Sensitivity of Coupled Cluster Electronic Properties on the Reference Determinant: Can Kohn-Sham Orbitals Be More Beneficial than Hartree-Fock Orbitals?
von: Benedek, Zsolt, et al.
Veröffentlicht: (2021)

StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
von: Thomas, Phillip S., et al.
Veröffentlicht: (2026)

Stable, Fast, and Accurate Kohn-Sham Inversion in Gaussian Basis for Open Shell Molecular and Condensed Phase Systems via Density Matrix Penalization
von: Chai, Ziwei, et al.
Veröffentlicht: (2026)

Tucker tensor approach for accelerating exchange computations in a real-space finite-element discretization of generalized Kohn-Sham density functional theory
von: Subramanian, Vishal, et al.
Veröffentlicht: (2024)

Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Intraction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach
von: Moon, Sung Wook, et al.
Veröffentlicht: (2024)

Machine-learning semi-local exchange-correlation functionals for Kohn-Sham density functional theory of the Hubbard model
von: Cronin, Eoghan, et al.
Veröffentlicht: (2025)

Density functional theory for fractional charge: Locality, size consistency, and exchange-correlation
von: Kong, Jing
Veröffentlicht: (2022)

Foundations of the ionization potential condition for localized electron removal in density functional theory
von: Ohad, Guy, et al.
Veröffentlicht: (2025)

Double-hybrid density-functional theory with density-based basis-set correction
von: Znaïda, Aurore, et al.
Veröffentlicht: (2025)

Dynamic correlations in a polar fluid: confronting stochastic density functional theory to simulations
von: Varghese, Sleeba, et al.
Veröffentlicht: (2025)

Revisiting density-functional theory of the total current density
von: Laestadius, Andre, et al.
Veröffentlicht: (2020)