Cover Image

Fully numerical Hartree-Fock calculations for atoms and small molecules with quantics tensor trains

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Haubenwallner, Paul, Heller, Matthias
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Quantum Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

trainsum -- A Python package for quantics tensor trains
by: Haubenwallner, Paul, et al.
Published: (2026)

Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: Applications in Photoionization of Water Molecule
by: Zhang, Zhao-Han, et al.
Published: (2025)

Reduced Sampling Overhead for Probabilistic Error Cancellation by Pauli Error Propagation
by: Scheiber, Timon, et al.
Published: (2024)

Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: A Time-Domain Generalization of Extended Koopmans' Theorem
by: Zhang, Zhao-Han, et al.
Published: (2025)

Magnetic Feshbach resonances in ultracold atom-molecule collisions
by: Morita, Masato, et al.
Published: (2024)

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

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

An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
by: Lara, Anthony O., et al.
Published: (2025)

Numerical investigation of the quantum inverse algorithm on small molecules
by: Cainelli, Mauro, et al.
Published: (2024)

Hyperfine-to-rotational energy transfer in ultracold atom-molecule collisions
by: Liu, Yi-Xiang, et al.
Published: (2024)

Precision ground-state energy calculation for the water molecule on a superconducting quantum processor
by: Jones, Michael A., et al.
Published: (2023)

All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis
by: Jeszenszki, Péter, et al.
Published: (2021)

Invariance of quantum scattering rate coefficients to anisotropy of atom-molecule interactions
by: Guo, Xuyang, et al.
Published: (2025)

Electric-field control of atom-molecule Feshbach resonances
by: Borgloh, Mara Meyer zum Alten, et al.
Published: (2026)

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

Magnetic coupling between nuclear motion and nuclear spins in molecules
by: Diez, Matthias, et al.
Published: (2026)

Strong coupling quantum electrodynamics Hartree-Fock response theory
by: Castagnola, Matteo, et al.
Published: (2025)

Approximating Hartree-Fock theory via an efficiently local reformulation
by: Quady, Trine Kay, et al.
Published: (2026)

Structure and interactions of atoms and diatomic molecules: from ultracold gases to doped solids
by: Lepers, Maxence
Published: (2025)

Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clusters
by: Danilov, Don, et al.
Published: (2026)

Production of ultracold asymmetric tops from Sr atoms and SrOH molecules
by: Kosicki, Maciej B., et al.
Published: (2025)

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

FSIM: A Pedagogical and Extensible HPC Framework for the Hartree-Fock Method
by: Vera, Mario Hernández
Published: (2025)

Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design
by: Mashak, Dominic, et al.
Published: (2025)

Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction
by: Hillers-Bendtsen, Andreas Erbs, et al.
Published: (2025)

Geometric direct minimization for low-spin restricted open-shell Hartree-Fock
by: Burton, Hugh G. A.
Published: (2025)

Diatomic molecules of alkali-metal and alkaline-earth-metal atoms: interaction potentials, dipole moments, and polarizabilities
by: Ladjimi, Hela, et al.
Published: (2023)

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

Convex Hartree-Fock theory: A simple framework for ground state conical intersections
by: Rossi, Federico, et al.
Published: (2025)

Full quantum state control of chiral molecules
by: Lee, JuHyeon, et al.
Published: (2024)

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
by: Bi, Sheng, et al.
Published: (2024)

General classification of qubit encodings in ultracold diatomic molecules
by: Asnaashari, K., et al.
Published: (2023)

Entanglement-minimized orbitals enable faster quantum simulation of molecules
by: Li, Zhendong
Published: (2025)

The role of dark polariton states for electronic strong coupling in molecules
by: Borges, Lucas, et al.
Published: (2025)

Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation
by: Caesura, Athena, et al.
Published: (2025)

Nonlinear signal enhancement of strongly-coupled molecules in pump-probe experiments
by: McKillop, Alexander M., et al.
Published: (2026)

A charge-density machine-learning workflow for computing the infrared spectrum of molecules
by: Hazra, Suman, et al.
Published: (2025)

Disorder-induced non-Gaussian states in large ensembles of cavity-coupled molecules
by: Schwengelbeck, R., et al.
Published: (2026)

Formal O(N3) scaling GW calculations by block tensor decomposition for large molecule systems
by: Zhang, Yueyang, et al.
Published: (2025)

State- and molecule-selective rotational control in gas mixtures with a shaped optical centrifuge
by: Amani, P., et al.
Published: (2021)