activity
20112023
most citedRecent developments in the PySCF program package

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

collaborators

60 papers

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…

quant-ph2023★ 9 cited

Impact of conditional modelling for a universal autoregressive quantum state

Massimo Bortone, Yannic Rath, George H. Booth

We present a generalized framework to adapt universal quantum state approximators, enabling them to satisfy rigorous normalization and autoregressive properties. We also introduce…

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…

physics.chem-ph2023★ 31 cited

A 'moment-conserving' reformulation of GW theory

Charles J. C. Scott, Oliver J. Backhouse, George H. Booth

We show how to construct an effective Hamiltonian whose dimension scales linearly with system size, and whose eigenvalues systematically approximate the excitation energies of GW t…

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…