Generalized Gradient Approximation Made Simple
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October 1996 |
New stochastic method for systems with broken time-reversal symmetry: 2D fermions in a magnetic field
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October 1993 |
Gaussian Process Regression for Materials and Molecules
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August 2021 |
Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces
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January 2016 |
Space-warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo
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January 2022 |
High-pressure hydrogen by machine learning and quantum Monte Carlo
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July 2022 |
First Principles Methods: A Perspective from Quantum Monte Carlo
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December 2013 |
Forces in Molecules
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August 1939 |
Neural network ansatz for periodic wave functions and the homogeneous electron gas
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June 2023 |
Neural-network quantum states for periodic systems in continuous space
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May 2022 |
Variational and diffusion quantum Monte Carlo calculations with the CASINO code
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April 2020 |
Machine Learning Diffusion Monte Carlo Forces
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December 2022 |
Nonlinear Network Description for Many-Body Quantum Systems in Continuous Space
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May 2018 |
Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
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September 2017 |
Evidence for supercritical behaviour of high-pressure liquid hydrogen
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September 2020 |
Accurate Computation of Vibronic Energies and of Some Expectation Values for H 2 , D 2 , and T 2
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December 1964 |
Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water
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June 2013 |
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
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April 2007 |
Deep Variational Free Energy Approach to Dense Hydrogen
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September 2023 |
Trial wave functions for high-pressure metallic hydrogen
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July 2008 |
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
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May 2020 |
TurboRVB : A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
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May 2020 |
The properties of hydrogen and helium under extreme conditions
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November 2012 |
Ground State of the Electron Gas by a Stochastic Method
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August 1980 |
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
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April 2010 |
Ab-initio Study of Interacting Fermions at Finite Temperature with Neural Canonical Transformation
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June 2022 |
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
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February 2022 |
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
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June 2001 |
Closed-loop direct control of seizure focus in a rodent model of temporal lobe epilepsy via localized electric fields applied sequentially
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December 2022 |
Computational Methods in Coupled Electron-Ion Monte Carlo Simulations
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September 2005 |
QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
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April 2018 |
Unified Approach for Molecular Dynamics and Density-Functional Theory
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November 1985 |
Quantum Monte Carlo for molecules: Green’s function and nodal release
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December 1984 |
New empirical approach for the structure and energy of covalent systems
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April 1988 |
Deep Potential: A General Representation of a Many-Body Potential Energy Surface
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January 2018 |
Machine learning of accurate energy-conserving molecular force fields
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May 2017 |
Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo
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May 2014 |
Computing forces with quantum Monte Carlo
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September 2000 |
Accurate, Efficient, and Simple Forces Computed with Quantum Monte Carlo Methods
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January 2005 |
Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo
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February 2023 |