:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Author:	Cui, Shifan
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2512.19375
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

A density-functional perspective on force fields
by: Sheng, Nan
Published: (2026)

Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark
by: Slootman, Emiel, et al.
Published: (2024)

Density functional benchmark for quadruple hydrogen bonds
by: Ahmed, Usman, et al.
Published: (2025)

Exchange energies with forces in density-functional theory
by: Tancogne-Dejean, Nicolas, et al.
Published: (2022)

Local-density correlation functional from the force-balance equation
by: Tancogne-Dejean, Nicolas, et al.
Published: (2025)

Overfitting by design: neural network density functionals for water
by: El-Din, Karim K. Alaa, et al.
Published: (2026)

Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water
by: Lausch, K. Nikolas, et al.
Published: (2025)

Scalar relativistic effects with Multiwavelets: Implementation and benchmark
by: Brakestad, Anders, et al.
Published: (2023)

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

Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark
by: Semidalas, Emmanouil, et al.
Published: (2024)

MLIPAudit: A benchmarking tool for Machine Learned Interatomic Potentials
by: Wehrhan, Leon, et al.
Published: (2025)

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

Approximate normalizations for approximate density functionals
by: Clay, Adam, et al.
Published: (2025)

Time-dependent density-functional study of intermolecular Coulombic decay for 2a$_1$ ionized water dimer
by: Wang, Kedong, et al.
Published: (2025)

The structure of the density-potential mapping. Part I: Standard density-functional theory
by: Penz, Markus, et al.
Published: (2022)

Modified Marrone-Treanor dissociation model: formulation and benchmarking for diatom/atom mixtures
by: Chaudhry, Ross S., et al.
Published: (2025)

QUEST\#4X: an extension of QUEST\#4 for benchmarking multireference wavefunction methods
by: Song, Yangyang, et al.
Published: (2024)

Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions
by: Dupuy, Lucien, et al.
Published: (2026)

Nonlocal van der Waals density functional made faster
by: Laikov, Dimitri N.
Published: (2025)

Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
by: Bi, Rui-Hao, et al.
Published: (2026)

State-specific density functionals for excited states from ensembles
by: Gould, Tim, et al.
Published: (2024)

Review of the foundations of time-dependent density-functional theory (TDDFT)
by: Schirmer, Jochen
Published: (2024)

Multiconfigurational short-range on-top pair-density functional theory
by: Jørgensen, Frederik Kamper, et al.
Published: (2024)

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

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

Revisiting the measurements and interpretations of DLVO forces
by: Feng, Bo, et al.
Published: (2024)

Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
by: Navarro-Rodríguez, Sara, et al.
Published: (2026)

Molecular chirality quantification: Tools and benchmarks
by: Abraham, Ethan, et al.
Published: (2024)

Interaction between water and carbon nanostructures: How good are current density functional approximations?
by: Brandenburg, Jan Gerit, et al.
Published: (2019)

Direct unconstrained optimization of excited states in density functional theory
by: Pham, Hanh D. M., et al.
Published: (2025)

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

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

Mitigating error cancellation in density functional approximations via machine learning correction
by: An, Zipeng, et al.
Published: (2025)

Atomic forces from correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem
by: Contant, Damian, et al.
Published: (2025)

Fully dynamic G3W2 self-energy for finite systems: Formulas and benchmark
by: Bruneval, Fabien, et al.
Published: (2024)

Bayesian learning for accurate and robust biomolecular force fields
by: Kostal, Vojtech, et al.
Published: (2025)

Exact static linear response of excited states from ensemble density functional theory
by: Dupuy, Lucien, et al.
Published: (2025)

Time-dependent density functional theory investigation of the formation of H$^{3+}$ from alkanes
by: Jiang, C., et al.
Published: (2025)

Quantum effects of Coulomb explosion simulations revealed by time-dependent density-functional theory
by: Taylor, Samuel S., et al.
Published: (2024)

Machine learning for accuracy in density functional approximations
by: Voss, Johannes
Published: (2023)