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
Showing 2020Show all

11 papers · 1 filter

cond-mat.str-el2020★ 35 cited

Fully Algebraic and Self-consistent Effective Dynamics in a Static Quantum Embedding

P. V. Sriluckshmy, Max Nusspickel, Edoardo Fertitta +1

Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighte…

physics.chem-ph2020

Four-component Full Configuration Interaction Quantum Monte Carlo for Relativistic Correlated Electron Problems

Robert J. Anderson, George H. Booth

An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of…

cond-mat.mtrl-sci2020★ 5 cited

Equation of state of atomic solid hydrogen by stochastic many-body wave function methods

Sam Azadi, George H. Booth, Thomas D. Kühne

We report a numerical study of the equation of state of crystalline body-centered-cubic (BCC) hydrogen, tackled with a variety of complementary many-body wave function methods. The…

quant-ph2020★ 7 cited

Automatic Post-selection by Ancillae Thermalisation

Lewis Wright, Fergus Barratt, James Dborin +2

Tasks such as classification of data and determining the groundstate of a Hamiltonian cannot be carried out through purely unitary quantum evolution. Instead, the inherent non-unit…

cond-mat.str-el2020★ 11 cited

A Bayesian Inference Framework for Compression and Prediction of Quantum States

Yannic Rath, Aldo Glielmo, George H. Booth

The recently introduced Gaussian Process State (GPS) provides a highly flexible, compact and physically insightful representation of quantum many-body states based on ideas from th…

physics.chem-ph2020★ 22 cited

Efficient excitations and spectra within a perturbative renormalization approach

Oliver J. Backhouse, George H. Booth

We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative computational time. This is based o…