# Stochastic resolution-of-the-identity auxiliary-field quantum Monte Carlo: Scaling reduction without overhead.

@article{Lee2020StochasticRA, title={Stochastic resolution-of-the-identity auxiliary-field quantum Monte Carlo: Scaling reduction without overhead.}, author={Joonho Lee and David R. Reichman}, journal={The Journal of chemical physics}, year={2020}, volume={153 4}, pages={ 044131 } }

We explore the use of the stochastic resolution-of-the-identity (sRI) with the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) method. sRI is combined with four existing local energy evaluation strategies in ph-AFQMC, namely, (1) the half-rotated electron repulsion integral tensor (HR), (2) Cholesky decomposition (CD), (3) tensor hypercontraction (THC), or (4) low-rank factorization (LR). We demonstrate that HR-sRI achieves no scaling reduction, CD-sRI scales as O(N3), and THC-sRI and…

## 9 Citations

A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo.

- PhysicsJournal of chemical theory and computation
- 2022

Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium- to large-sized molecules because of…

Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo.

- PhysicsThe Journal of chemical physics
- 2022

We present efficient algorithms for using selected configuration interaction (sCI) trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC). These advances, geared toward…

A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study.

- PhysicsThe Journal of chemical physics
- 2021

It is found that ph-FT-AFQMC exchange-correlation energies are in better agreement with a known parameterization than is restricted path-integral MC in the regime of Θ ≤ 0.5 and rs ≤ 2, which highlights the strength of ph- FT-AFZMC.

Frontiers of stochastic electronic structure calculations.

- Computer ScienceThe Journal of chemical physics
- 2021

This special issue of the Journal of Chemical Physics includes 33 papers that describe recent developments and applications in stochastic electronic structure methods, and can accurately describe systems with strong electron correlation.

Some recent developments in auxiliary-field quantum Monte Carlo for real materials.

- PhysicsThe Journal of chemical physics
- 2021

A systematic exposition of the key steps of AFQMC is given, closely tracking the framework of a modern software library the authors are developing and a self-consistent constraint for real materials is proposed.

Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach.

- PhysicsJournal of chemical theory and computation
- 2021

It is found that EKT1-AFQMC can reproduce the qualitative features of spectral functions for Koopmans-like charge excitations with errors in peak locations of less than 0.25 eV in a finite basis.

Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions.

- PhysicsJournal of chemical theory and computation
- 2021

This work adapts a recently proposed fast multi-Slater local energy evaluation algorithm for fp-AFQMC, making the use of long expansions from selected configuration interaction methods feasible and demonstrating how these wave functions serve to mitigate the sign problem and accelerate convergence in quantum chemical problems.

Taming the sign problem in auxiliary field quantum Monte Carlo using accurate trial wave functions

- Physics
- 2021

We explore different ways of incorporating accurate trial wave functions into free projection auxiliary field quantum Monte Carlo (fp-AFQMC). Trial states employed include coupled cluster singles and…

The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene.

- ChemistryThe Journal of chemical physics
- 2020

The frozen core correlation energy of ph-AFQMC+RHF in thecc-pVTZ and cc-pVQZ basis sets as well as their complete basis set limit are reported.

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