Cover Image

Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clusters

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Danilov, Don, Ganoe, Brad, Otis, Leon, Gong, Zhi, Lu, Zixiang, Shee, James
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics Strongly Correlated Electrons Quantum Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
by: Kjønstad, Eirik F., et al.
Published: (2026)

Enhancing the accuracy and efficiency of sample-based quantum diagonalization with phaseless auxiliary-field quantum Monte Carlo
by: Danilov, Don, et al.
Published: (2025)

Benchmarking quantum trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo
by: Rofougaran, Rod, et al.
Published: (2026)

A scalable route to first-order response properties with correlated sampling phaseless auxiliary-field quantum Monte Carlo
by: Otis, Leon, et al.
Published: (2025)

Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo
by: Kjønstad, Eirik F., et al.
Published: (2025)

Atomistic tight-binding Hartree-Fock calculations of multielectron configurations in P-doped silicon devices: wavefunction reshaping
by: Ochoa, Maicol A., et al.
Published: (2025)

Mass-Critical Neutron Stars in the Hartree-Fock and Hartree-Fock-Bogoliubov Theories
by: Chen, Bin, 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)

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

Excited states in auxiliary field quantum Monte Carlo
by: Mahajan, Ankit, et al.
Published: (2025)

Multidimensional derivative-free optimization. A case study on minimization of Hartree-Fock-Roothaan energy functionals
by: Bagci, A.
Published: (2025)

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

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

Approximating Hamiltonian for Hartree-Fock solutions for nonrelativistic atoms
by: San, N. Q., 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)

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

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

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

Decay of Interatomic Force Constants in the Reduced Hartree-Fock Model
by: Cances, Eric, et al.
Published: (2025)

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

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

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

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

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

Nuclear gradients from auxiliary-field quantum Monte Carlo and their application in geometry optimization and transition state search
by: Kurian, Jo S., et al.
Published: (2026)

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

Harmonic generation of graphene quantum dots in Hartree-Fock approximation
by: Chang, Kainan, et al.
Published: (2025)

On the Hartree-Fock Ground State Manifold in Magic Angle Twisted Graphene Systems
by: Stubbs, Kevin D., et al.
Published: (2024)

Phaseless auxiliary-field quantum Monte Carlo method for cavity-QED matter systems
by: Weber, Lukas, et al.
Published: (2024)

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

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)

The uncharted space of non-Hermitian solutions to the Hartree-Fock and Kohn-Sham equations
by: Ernzerhof, Matthias, et al.
Published: (2025)

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

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)

Pseudogap regime of the unitary Fermi gas with lattice auxiliary-field quantum Monte Carlo in the continuum limit
by: Jensen, S., et al.
Published: (2024)