Cover Image

Accelerating inverse Kohn-Sham calculations using reduced density matrices

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Kanungo, Bikash, Tribedi, Soumi, Zimmerman, Paul M., Gavini, Vikram
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Learning local and semi-local density functionals from exact exchange-correlation potentials and energies
by: Kanungo, Bikash, et al.
Published: (2024)

Field theoretic atomistics: Learning thermodynamic and variational surrogate to density functional theory
by: Das, Sambit, et al.
Published: (2025)

Exact and model exchange-correlation potentials for open-shell systems
by: Kanungo, Bikash, et al.
Published: (2023)

Examining the Impact of Local Condition Violations on Energy Computations in DFT
by: Khanna, Vaibhav, et al.
Published: (2024)

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

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

invDFT: A CPU-GPU massively parallel tool to find exact exchange-correlation potentials from groundstate densities
by: Subramanian, Vishal, et al.
Published: (2025)

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

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

Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
by: Khanna, Vaibhav, et al.
Published: (2025)

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

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

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

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

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

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

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

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

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

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
by: Gibney, Daniel, et al.
Published: (2025)

Efficient plane-wave approach to generalized Kohn-Sham density-functional theory of solids with mixed deterministic/stochastic exchange
by: Allen, Tucker, et al.
Published: (2025)

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

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

Exponential time propagators for elastodynamics
by: Pari, Paavai, et al.
Published: (2024)

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

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

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

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

Is the matrix completion of reduced density matrices unique?
by: Massaccesi, Gustavo E., et al.
Published: (2026)

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

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

Spin adaptation of the cumulant expansions of reduced density matrices
by: Liebert, Julia, et al.
Published: (2025)

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

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

Taming the Virtual Space for Incremental Full Configuration Interaction
by: Hatch, Jeffrey, et al.
Published: (2025)

Dynamic electron correlation energy for multireference wavefunction methods from one- and two-electron reduced density matrices
by: Hapka, Michał, et al.
Published: (2026)

Low-rank compression of two-electron reduced density matrices
by: Atalar, Kemal, et al.
Published: (2026)

Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory
by: Oleynichenko, Alexander V., et al.
Published: (2024)

Accelerating inverse materials design using generative diffusion models with reinforcement learning
by: Chen, Junwu, et al.
Published: (2025)

Toward an affordable density-based measure for the quality of a coupled cluster calculation
by: Jones, Gregory H., et al.
Published: (2025)