407 citations · 1.5k across the 18 of their papers we have counts for
18 papers
Nodal error behind discrepancies between coupled cluster and diffusion Monte Carlo in hydrogen-bonded systems
S. Lambie, P. López-Ríos, D. Kats +1
The small magnitude and long-range character of non-covalent interactions pose a significant challenge for computational quantum chemical and electronic-structure methods alike. St…
TREXIO: A File Format and Library for Quantum Chemistry
Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…
Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code
R. J. Needs, M. D. Towler, N. D. Drummond +2
We present an overview of the variational and diffusion quantum Monte Carlo methods as implemented in the CASINO program. We particularly focus on developments made in the last dec…
A tail-regression estimator for heavy-tailed distributions of known tail indices and its application to continuum quantum Monte Carlo data
Pablo Lopez Rios, Gareth J. Conduit
Standard statistical analysis is unable to provide reliable confidence intervals on expectation values of probability distributions that do not satisfy the conditions of the centra…
Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
N. D. Drummond, Bartomeu Monserrat, Jonathan H. Lloyd-Williams +3
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen a…
Trion formation in a two-dimensional hole-doped electron gas
G. G. Spink, P. López Ríos, N. D. Drummond +1
The interaction between a single hole and a two-dimensional, paramagnetic, homogeneous electron gas is studied using diffusion quantum Monte Carlo simulations. Calculations of the…
Compression algorithm for multi-determinant wave functions
Gihan L. Weerasinghe, Pablo Lopez Rios, Richard J. Needs
A compression algorithm is introduced for multi-determinant wave functions which can greatly reduce the number of determinants that need to be evaluated in quantum Monte Carlo calc…
Excitons and biexcitons in symmetric electron-hole bilayers
Ryo Maezono, Pablo López Ríos, Tetsuo Ogawa +1
Symmetric electron-hole bilayer systems have been studied at zero temperature using the diffusion quantum Monte Carlo method. A flexible trial wave function is used that can descri…
Framework for constructing generic Jastrow correlation factors
Pablo Lopez Rios, Priyanka Seth, Neil D Drummond +1
We have developed a flexible framework for constructing Jastrow factors which allows for the introduction of terms involving arbitrary numbers of particles. The use of various thre…
Quantum Monte Carlo Study of a Positron in an Electron Gas
N. D. Drummond, P. Lopez Rios, C. J. Pickard +1
Quantum Monte Carlo calculations of the relaxation energy, pair-correlation function, and annihilating-pair momentum density are presented for a positron immersed in a homogeneous…
Optical recombination of biexcitons in semiconductors
M. Bauer, J. Keeling, M. M. Parish +2
We calculate the photoluminescence spectrum and lifetime of a biexciton in a semiconductor using Fermi's golden rule. Our biexciton wavefunction is obtained using a Quantum Monte C…
Quantum Monte Carlo study of the first-row atoms and ions
P. Seth, P. López Ríos, R. J. Needs
Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly-positively-charged ions are reported. Multi-determinant-Jastrow-backflow trial wave functions are use…
Energies of the first row atoms from quantum Monte Carlo
Matthew Brown, John Robert Trail, Pablo Lopez Rios +1
All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (Li to Ne) are reported. We use trial wavefunctions of f…
Strategies for improving the efficiency of quantum Monte Carlo calculations
R. M. Lee, G. J. Conduit, N. Nemec +2
We describe a number of strategies for minimizing and calculating accurately the statistical uncertainty in quantum Monte Carlo calculations. We investigate the impact of the sampl…
First-Principles Study of a Positron Immersed in an Electron Gas
N. D. Drummond, P. Lopez Rios, C. J. Pickard +1
Calculations of the relaxation energy, contact pair-correlation function, and annihilating-pair momentum density for a single positron immersed in a homogeneous electron gas are pr…
Continuum variational and diffusion quantum Monte Carlo calculations
R. J. Needs, M. D. Towler, N. D. Drummond +1
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave function…
Ultracold atoms at unitarity within quantum Monte Carlo
Andrew J. Morris, P. Lopez Rios, R. J. Needs
Variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the properties of the zero-temperature fermionic gas at unitarity are reported. The ratio of the energy…
Inhomogeneous backflow transformations in quantum Monte Carlo calculations
P. Lopez-Rios, A. Ma, N. D. Drummond +2
An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion…