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20112023
most citedRecent developments in the PySCF program package

1.2k citations · 4.7k across the 58 of their papers we have counts for

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24 papers · 1 filter

cond-mat.str-el2023★ 25 cited

Rigorous screened interactions for realistic correlated electron systems

Charles J. C. Scott, George H. Booth

We derive a widely-applicable first principles approach for determining two-body, static effective interactions for low-energy Hamiltonians with quantitative accuracy. The algebrai…

cond-mat.str-el2023

A language-inspired machine learning approach for solving strongly correlated problems with dynamical mean-field theory

Hovan Lee, Zelong Zhao, George Booth +2

We present SCALINN -- Strongly Correlated Approach with Language Inspired Neural Network -- as a method for solving the Anderson impurity model and reducing the computational cost…

cond-mat.str-el2023★ 12 cited

A framework for efficient ab initio electronic structure with Gaussian Process States

Yannic Rath, George H. Booth

We present a general framework for the efficient simulation of realistic fermionic systems with modern machine learning inspired representations of quantum many-body states, toward…

cond-mat.str-el2022★ 25 cited

On the effective reconstruction of expectation values from ab initio quantum embedding

Max Nusspickel, Basil Ibrahim, George H. Booth

Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated p…

cond-mat.str-el2022★ 4 cited

Full configuration interaction quantum Monte Carlo for coupled electron--boson systems and infinite spaces

Robert J. Anderson, Charles C. J. Scott, George H. Booth

We extend the scope of full configuration interaction quantum Monte Carlo (FCIQMC) to be applied to coupled fermion-boson hamiltonians, alleviating the a priori truncation in boson…

cond-mat.str-el2021★ 13 cited

The quantum Gaussian process state: A kernel-inspired state with quantum support data

Yannic Rath, George H. Booth

We introduce the quantum Gaussian process state, motivated via a statistical inference for the wave function supported by a data set of unentangled product states. We show that thi…