:: Library Catalog

Imagen de Portada

Guardado en:

Detalles Bibliográficos
Autor principal:	Tran, Lan Nguyen
Formato:	Preprint
Publicado:	2026
Materias:	Chemical Physics
Acceso en línea:	https://arxiv.org/abs/2603.12131
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

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

Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
por: Tran, Lan Nguyen
Publicado: (2026)

Accurate prediction of inverted singlet-triplet excited states using self-consistent spin-opposite perturbation theory
por: Tran, Nhan Tri, et al.
Publicado: (2026)

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

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

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

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

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
por: Gibney, Daniel, et al.
Publicado: (2025)

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

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

Unitary coupled-cluster based self-consistent polarization propagator theory: a quadratic unitary coupled-cluster singles and doubles scheme
por: Liu, Junzi, et al.
Publicado: (2021)

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

Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: the importance of state-specific self-consistency
por: Tran, Nhan Tri, et al.
Publicado: (2024)

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

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

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

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

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

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

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

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

NeuralSCF: Neural network self-consistent fields for density functional theory
por: Song, Feitong, et al.
Publicado: (2024)

Statistical theory of cumulant mapping in an imperfect apparatus
por: Patchkovskii, S., et al.
Publicado: (2024)

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

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

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

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

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

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

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

Quantum resource reduction for quantum-centric supercomputing via correlated mean-field downfolding framework
por: Tran, Thien Ngoc, et al.
Publicado: (2026)

Perturbatively corrected ring-polymer instanton rate theory rigorously captures anharmonicity and deep tunneling
por: Dušek, Jindra, et al.
Publicado: (2025)

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

Variational functional theory for coulombic correlations in the electric double layer
por: Bruch, Nils, et al.
Publicado: (2024)

Self-consistent Hessian-level meta-generalized gradient approximation
por: Dabbaghi, Pooria, et al.
Publicado: (2026)

Reaching for the performance limit of hybrid density functional theory for molecular chemistry
por: Liang, Jiashu, et al.
Publicado: (2026)

Reduced density matrix and cumulant approximations of quantum linear response
por: von Buchwald, Theo Juncker, et al.
Publicado: (2025)

Semiclassical truncated-Wigner-approximation theory of molecular-vibration-polariton dynamics in optical cavities
por: Phuc, Nguyen Thanh
Publicado: (2023)

Semiclassical instanton theory for reaction rates at any temperature: How a rigorous real-time derivation solves the crossover temperature problem
por: Lawrence, Joseph E.
Publicado: (2024)

Optimized auxiliary functions for robust mitigation of finite-size errors in periodic hybrid density functional theory
por: Quiton, Stephen Jon, et al.
Publicado: (2025)