129 citations · 762 across the 16 of their papers we have counts for
16 papers
Accurate Computation of Quantum Excited States with Neural Networks
David Pfau, Simon Axelrod, Halvard Sutterud +2
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. Th…
Neural Wave Functions for Superfluids
Wan Tong Lou, Halvard Sutterud, Gino Cassella +4
Understanding superfluidity remains a major goal of condensed matter physics. Here we tackle this challenge utilizing the recently developed Fermionic neural network (FermiNet) wav…
A Self-Attention Ansatz for Ab-initio Quantum Chemistry
Ingrid von Glehn, James S. Spencer, David Pfau
We present a novel neural network architecture using self-attention, the Wavefunction Transformer (Psiformer), which can be used as an approximation (or Ansatz) for solving the man…
Learned Force Fields Are Ready For Ground State Catalyst Discovery
Michael Schaarschmidt, Morgane Riviere, Alex M. Ganose +6
We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces fro…
ipie: A Python-based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs
Fionn D. Malone, Ankit Mahajan, James S. Spencer +1
We report the development of a python-based auxiliary-field quantum Monte Carlo (AFQMC) program, ipie, with preliminary timing benchmarks and new AFQMC results on the isomerization…
Ab-initio quantum chemistry with neural-network wavefunctions
Jan Hermann, James Spencer, Kenny Choo +5
Machine learning and specifically deep-learning methods have outperformed human capabilities in many pattern recognition and data processing problems, in game playing, and now also…
Discovering Quantum Phase Transitions with Fermionic Neural Networks
G. Cassella, H. Sutterud, S. Azadi +4
Deep neural networks have been extremely successful as highly accurate wave function ansätze for variational Monte Carlo calculations of molecular ground states. We present an exte…
Better, Faster Fermionic Neural Networks
James S. Spencer, David Pfau, Aleksandar Botev +1
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 dem…
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
James S. Spencer, Nick S. Blunt, Seonghoon Choi +15
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…
Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas
James S. Spencer, Alex J. W. Thom
We describe further details of the Stochastic Coupled Cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in Full Configuration Int…
Hubbard-like Hamiltonians for interacting electrons in s, p and d orbitals
M. E. A. Coury, S. L. Dudarev, W. M. C. Foulkes +3
Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly-correlated solids, but there is much confusion in the literature about t…
The sign problem in full configuration interaction quantum Monte Carlo: Linear and sub-linear representation regimes for the exact wave function
James J. Shepherd, Gustavo E. Scuseria, James S. Spencer
We investigate the sign problem for full configuration interaction quantum Monte Carlo (FCIQMC), a stochastic algorithm for finding the ground state solution of the Schrödinger equ…
Open-source development experiences in scientific software: the HANDE quantum Monte Carlo project
J. S. Spencer, N. S. Blunt, W. A. Vigor +4
The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general hi…
Density matrix quantum Monte Carlo
N. S. Blunt, T. W. Rogers, J. S. Spencer +1
We present a quantum Monte Carlo method capable of sampling the full density matrix of a many-particle system at finite temperature. This allows arbitrary reduced density matrix el…
Linear-scaling time-dependent density-functional theory in the linear response formalism
Tim J. Zuehlsdorff, Nicholas D. M. Hine, James S. Spencer +3
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra…
Dispersion interactions between semiconducting wires
Alston J. Misquitta, James Spencer, Anthony J. Stone +1
The dispersion energy between extended molecular chains (or equivalently infinite wires) with non-zero band gaps is generally assumed to be expressible as a pair-wise sum of atom-a…