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Three-Dimensional Reconstruction of Orbital Fractures

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Published on: May 16, 2025

Assessing orbital optimization in variational and diffusion Monte Carlo.

Cody A Melton¹, Jaron T Krogel²

¹Sandia National Laboratories, Albuquerque, New Mexico 87125, USA.

The Journal of Chemical Physics

|April 24, 2026

Summary

This summary is machine-generated.

Orbital optimization in variational Monte Carlo can improve diffusion Monte Carlo results for magnetic systems. While it enhances fixed-node error and reduces bias for observables, it can worsen energy calculations due to pseudopotential locality errors.

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Area of Science:

Computational Physics
Quantum Chemistry
Materials Science

Background:

Correlated magnetic systems present significant challenges for electronic structure calculations.
Variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) are powerful quantum mechanical methods.
The quality of orbitals significantly impacts the accuracy of DMC calculations.

Purpose of the Study:

To investigate the impact of orbital optimization within VMC on DMC results for correlated magnetic systems.
To assess whether orbital optimization systematically improves DMC energies and other observables.
To use Chromium Sulfide Bromide (CrSBr) as a model system for these investigations.

Main Methods:

Employed variational Monte Carlo (VMC) with orbital optimization.
Performed diffusion Monte Carlo (DMC) calculations using optimized and standard density functional theory (DFT) orbitals.
Incorporated short-range Jastrow factors and analyzed locality and fixed-node errors.
Calculated both energies and other observables to assess bias.

Main Results:

Short-range Jastrow factors are crucial for improving DMC, irrespective of orbital quality.
Orbital optimization in VMC led to worse DMC energies compared to standard DFT orbitals, attributed to increased pseudopotential locality errors.
Orbital optimization improved the fixed-node error in DMC and systematically reduced mixed-estimator bias for observables other than energy.

Conclusions:

Orbital optimization in VMC is a reliable method for enhancing variational and pure fixed-node energies.
It effectively reduces mixed-estimator bias for observables beyond the energy.
Despite potential drawbacks in energy accuracy due to pseudopotentials, orbital optimization offers benefits for correlated magnetic systems.