An efficient hybrid orbital representation for quantum Monte Carlo calculations

TL;DR

This paper introduces a hybrid orbital representation combining atomic basis sets and B-splines to significantly reduce memory requirements and improve accuracy in quantum Monte Carlo calculations.

Contribution

A novel hybrid orbital representation that enhances efficiency and accuracy in QMC by reducing memory usage compared to traditional B-spline methods.

Findings

Achieves high accuracy with only one eighth the memory of conventional B-splines

Demonstrates superior accuracy in NiO benchmark calculations

Expands the range of systems accessible to QMC methods

Abstract

The scale and complexity of quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunction. B-splines, the computationally most efficient basis set, can have memory requirements exceeding the capacity of a single computational node. This situation has traditionally forced a difficult choice of either using slow internode communication or a potentially less accurate but smaller basis set such as Gaussians. Here, we introduce a hybrid representation of the single particle orbitals that combine a localized atomic basis set around atomic cores and B-splines in the interstitial regions to reduce the memory usage while retaining high speed of evaluation and either retaining or increasing overall accuracy. We present a benchmark calculation for NiO demonstrating a superior accuracy while using only one eighth the memory required for conventional B-splines. The hybrid orbital representation therefore expands the overall range of systems that can be practically studied with QMC.