Cover Image

Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Kobus, Jacek, Lehtola, Susi
Format:	Preprint
Published:	2024
Subjects:	Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Importance profiles. Visualization of atomic basis set requirements
by: Lehtola, Susi
Published: (2023)

Systematic study of confinement induced effects on atomic electronic structure
by: Åström, Hugo, et al.
Published: (2024)

libwignernj: a reusable C/C++/Fortran/Python library for exact Wigner symbols and related coefficients
by: Lehtola, Susi
Published: (2026)

Reaching precise proton affinities in non-Born-Oppenheimer calculations
by: Nikkanen, Luukas, et al.
Published: (2025)

Insight on Gaussian basis set truncation errors in weak to intermediate magnetic fields with an approximate Hamiltonian
by: Åström, Hugo, et al.
Published: (2023)

Atomic Confinement Potentials and the Generation of Numerical Atomic Orbitals
by: Åström, Hugo, et al.
Published: (2025)

Coupled-cluster pairing models for radicals with strong correlations
by: Lehtola, Susi, et al.
Published: (2025)

OpenOrbitalOptimizer -- a reusable open source library for self-consistent field calculations
by: Lehtola, Susi, et al.
Published: (2025)

Repulsive interatomic potentials calculated at three levels of theory
by: Nordlund, Kai, et al.
Published: (2025)

Fully numerical Hartree-Fock calculations for atoms and small molecules with quantics tensor trains
by: Haubenwallner, Paul, et al.
Published: (2025)

Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: a Way Out of Multiple Minima and Symmetry Breaking
by: Schwalbe, Sebastian, et al.
Published: (2024)

Semi-Local Exchange-Correlation Approximations in Density Functional Theory
by: Tran, Fabien, et al.
Published: (2026)

Symbolic, numeric and quantum computation of Hartree-Fock equation
by: Kikuchi, Ichio, et al.
Published: (2023)

Approximating Hamiltonian for Hartree-Fock solutions for nonrelativistic atoms
by: San, N. Q., et al.
Published: (2025)

Multiconfiguration Dirac-Hartree-Fock and configuration-interaction study of $4d-3p$ x-ray transitions in Cu- and Ni-like tungsten ions
by: Kozioł, Karol, et al.
Published: (2024)

Efficient simulations of Hartree--Fock equations by an accelerated gradient descent method
by: Ohno, Y., et al.
Published: (2024)

Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
by: Schattenberg, Caspar J., et al.
Published: (2023)

Mass-Critical Neutron Stars in the Hartree-Fock and Hartree-Fock-Bogoliubov Theories
by: Chen, Bin, et al.
Published: (2025)

TUNA: A streamlined quantum chemistry program for atoms and diatomics
by: Brough, Harry
Published: (2026)

Scalable learning of potentials to predict time-dependent Hartree-Fock dynamics
by: Bhat, Harish S., et al.
Published: (2024)

Atomic determination of the nuclear quadrupole moment $\mathrm{Q}(^{209}{\rm Bi})$ using the multi-configuration Dirac-Hartree-Fock method
by: Li, Jiguang, et al.
Published: (2025)

Numerically Stable Resonating Hartree-Fock
by: Miller, Ericka Roy, et al.
Published: (2024)

Comparative Analysis of Mg$^+$ Properties using Multiconfiguration Dirac-Hartree-Fock and Relativistic Coupled-cluster Methods
by: Sahoo, B. K., et al.
Published: (2025)

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

A density-matrix derivation of the Hartree--Fock equations in a nonorthogonal atomic-orbital basis
by: Kjærgaard, Thomas
Published: (2026)

Bridging Quantum Chemistry and MaxCut: Classical Performance Guarantees and Quantum Algorithms for the Hartree-Fock Method
by: Ralli, Alexis, et al.
Published: (2025)

Nonlinear Optimal Control of Electron Dynamics within Hartree-Fock Theory
by: Bhat, Harish S., et al.
Published: (2024)

Riemannian gradient descent for Hartree-Fock theory
by: Dinvay, Evgueni
Published: (2026)

A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
by: Greiner, Jonas, et al.
Published: (2025)

On the Hartree-Fock Eigenvalue Problem
by: Zalik, Richard A
Published: (2024)

Effective approximations for Hartree-Fock exchange potential
by: Xu, Fei
Published: (2025)

High-order finite element method for atomic structure calculations
by: Čertík, Ondřej, et al.
Published: (2023)

Screening of the band gap in electrically biased bilayer graphene: From Hartree to Hartree-Fock
by: Engdahl, Jack N., et al.
Published: (2025)

Implementation of time-dependent Hartree-Fock in real space
by: Panta, Uday, et al.
Published: (2024)

Spin-Symmetry Projected constrained Unrestricted Hartree-Fock
by: Ayati, Amir, et al.
Published: (2024)

Homogeneous spaces in Hartree-Fock-Bogoliubov theory
by: Alvarado, Claudia D., et al.
Published: (2024)

Convergence rates of supercell calculations in the reduced Hartree-Fock model
by: Gontier, David, et al.
Published: (2015)

Weighted Hartree-Fock-Bogoliubov method for interacting fermions: An application to ultracold Fermi superfluids
by: Kaschewski, Nikolai, et al.
Published: (2025)

Global well-posedness in a Hartree-Fock model for graphene
by: Borrelli, William, et al.
Published: (2024)

Update of Hartree--Fock theory for Hubbard-like models
by: Langmann, E., et al.
Published: (2025)