2 code implementations • 31 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.

no code implementations • 11 May 2023 • Wan Tong Lou, Halvard Sutterud, Gino Cassella, W. M. C. Foulkes, Johannes Knolle, David Pfau, James S. Spencer

Understanding superfluidity remains a major goal of condensed matter physics.

3 code implementations • 24 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.

no code implementations • 26 Sep 2022 • Michael Schaarschmidt, Morgane Riviere, Alex M. Ganose, James S. Spencer, Alexander L. Gaunt, James Kirkpatrick, Simon Axelrod, Peter W. Battaglia, Jonathan Godwin

We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery.

2 code implementations • 13 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.

1 code implementation • 5 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.

1 code implementation • 28 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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