Search Results for author: James S. Spencer

Found 7 papers, 5 papers with code

Natural Quantum Monte Carlo Computation of Excited States

2 code implementations31 Aug 2023 David Pfau, Simon Axelrod, Halvard Sutterud, Ingrid von Glehn, James S. Spencer

We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states.

Variational Monte Carlo

A Self-Attention Ansatz for Ab-initio Quantum Chemistry

3 code implementations24 Nov 2022 Ingrid von Glehn, James S. Spencer, David Pfau

In recent years, deep neural networks like the FermiNet and PauliNet have been used to significantly improve the accuracy of these first-principle calculations, but they lack an attention-like mechanism for gating interactions between electrons.

Better, Faster Fermionic Neural Networks

2 code implementations13 Nov 2020 James S. Spencer, David Pfau, Aleksandar Botev, W. M. C. Foulkes

The Fermionic Neural Network (FermiNet) is a recently-developed neural network architecture that can be used as a wavefunction Ansatz for many-electron systems, and has already demonstrated high accuracy on small systems.

Ab-Initio Solution of the Many-Electron Schrödinger Equation with Deep Neural Networks

1 code implementation5 Sep 2019 David Pfau, James S. Spencer, Alexander G. de G. Matthews, W. M. C. Foulkes

Here we introduce a novel deep learning architecture, the Fermionic Neural Network, as a powerful wavefunction Ansatz for many-electron systems.

The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up

1 code implementation28 Nov 2018 James S. Spencer, Nick S. Blunt, Seonghoon Choi, Jiri Etrych, Maria-Andreea Filip, W. M. C. Foulkes, Ruth S. T. Franklin, Will J. Handley, Fionn D. Malone, Verena A. Neufeld, Roberto Di Remigio, Thomas W. Rogers, Charles J. C. Scott, James J. Shepherd, William A. Vigor, Joseph Weston, RuQing Xu, Alex J. W. Thom

Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over the last decade.

Computational Physics

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