Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code

Abstract

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 decade, describing state-of-the-art quantum Monte Carlo algorithms and software and discussing their strengths and their weaknesses. We review a range of recent applications of CASINO.

References in corpus (132)

• Perspective on density functional theory
• Ab initio Random Structure Searching
• Ab-Initio Solution of the Many-Electron Schrödinger Equation with Deep Neural Networks
• Continuum variational and diffusion quantum Monte Carlo calculations
• Iron-Based Superconductors: current status of materials and pairing mechanism
• Jastrow correlation factor for atoms, molecules, and solids
• Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo
• Monte Carlo errors with less errors
• QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
• The nature and strength of inter-layer binding in graphite
• Optimization of quantum Monte Carlo wave functions by energy minimization
• Charge-tuneable biexciton complexes in monolayer WSe${}_2$
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
• Effects of Backflow Correlation in the Three-Dimensional Electron Gas: Quantum Monte Carlo Study
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Beyond the locality approximation in the standard diffusion Monte Carlo method
• Finite-size errors in continuum quantum Monte Carlo calculations
• The low-density spin susceptibility and effective mass of mobile electrons in Si inversion layers
• Geminal wavefunctions with Jastrow correlation: a first application to atoms
• Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress
• Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
• Density functional theory study of phase IV of solid hydrogen
• Excitonic condensation in a symmetric electron-hole bilayer
• Lattice dynamics and electron-phonon coupling calculations using non-diagonal supercells
• Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
• An efficient localized basis set for quantum Monte Carlo calculations on condensed matter
• A Full Configuration Interaction Perspective on the Homogeneous Electron Gas
• A variance-minimization scheme for optimizing Jastrow factors
• Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited
• Stable liquid Hydrogen at high pressure by a novel ab-initio molecular dynamics
• Strongly enhanced tunneling at total charge neutrality in double bilayer graphene-WSe${}_2$ heterostructures
• Dissociation of high-pressure solid molecular hydrogen: Quantum Monte Carlo and anharmonic vibrational study
• Zero-Variance Zero-Bias Principle for Observables in quantum Monte Carlo: Application to Forces
• Finite-size correction in many-body electronic structure calculations
• Evolution of the Normal State of a Strongly Interacting Fermi Gas from a Pseudogap Phase to a Molecular Bose Gas
• Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids
• Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
• Backflow Correlations for the Electron Gas and Metallic Hydrogen
• Measurements of the density-dependent many-body electron mass in 2D GaAs/AlGaAs Heterostructures
• Pfaffian pairing and backflow wave functions for electronic structure quantum Monte Carlo methods
• Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides
• Finite size errors in quantum many-body simulations of extended systems
• Binding energies of trions and biexcitons in two-dimensional semiconductors from diffusion quantum Monte Carlo calculations
• Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
• Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions
• Binding energies and spatial structures of small carrier complexes in monolayer transition metal dichalcogenides via diffusion Monte Carlo
• Three-particle Complexes in Two-Dimensional Semiconductors
• Optimization of ground and excited state wavefunctions and van der Waals clusters
• Fast and accurate quantum Monte Carlo for molecular crystals
• Scheme for adding electron-nucleus cusps to Gaussian orbitals
• Efficient Formulation of Full Configuration Interaction Quantum Monte Carlo in a Spin Eigenbasis via the Graphical Unitary Group Approach
• New generation of effective core potentials from correlated calculations: 3d transition metal series
• Structure and metallicity of phase V of hydrogen
• Second bound state of the positronium molecule and biexcitons
• Quantum Monte Carlo Study of a Positron in an Electron Gas
• Pair distribution function of the spin-polarized electron gas: A first-principles analytic model for all uniform densities
• Unbiasing the initiator approximation in Full Configuration Interaction Quantum Monte Carlo
• Symmetry Constraints and Variational Principles in Diffusion Quantum Monte Carlo Calculations of Excited-State Energies
• Boosting the accuracy and speed of quantum Monte Carlo: size-consistency and time-step
• Water on hexagonal boron nitride from diffusion Monte Carlo
• Excitons and biexcitons in symmetric electron-hole bilayers
• Computing the energy of a water molecule using MultiDeterminants: A simple, efficient algorithm
• Excitation energies from diffusion Monte Carlo using selected Configuration Interaction nodes
• Robust wave function optimization procedures in quantum Monte Carlo methods
• Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via non-unitary similarity transformations
• Bonding, structures, and band gap closure of hydrogen at high pressures
• Similarity transformation of the electronic Schrödinger equation via Jastrow factorisation
• All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
• Improved generalized gradient approximation for positron states in solids
• Accurate, efficient and simple forces with Quantum Monte Carlo methods
• Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo
• Excited states with selected CI-QMC: chemically accurate excitation energies and geometries
• Hexagonal structure of phase III of solid hydrogen
• Shape and Energy Consistent Pseudopotentials for Correlated Electron systems
• Framework for constructing generic Jastrow correlation factors
• Evidence for Stable Square Ice from Quantum Monte Carlo
• Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo
• Population size bias in Diffusion Monte Carlo
• Evidence from quantum Monte Carlo of large gap superfluidity and BCS-BEC crossover in double electron-hole layers
• Nature of the Metallization Transition in Solid Hydrogen
• Iterative backflow renormalization procedure for many-body ground state wave functions of strongly interacting normal Fermi liquids
• Exciton-exciton interaction and biexciton formation in bilayer systems
• Strategies for improving the efficiency of quantum Monte Carlo calculations
• Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen
• Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO${}_2$ polymorphs
• Quantum Monte Carlo calculations of energy gaps from first principles
• A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
• Exciton and biexciton energies in bilayer systems
• Localized interlayer complexes in heterobilayer transition metal dichalcogenides
• Ab-initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory
• Heavy-tailed random error in quantum Monte Carlo
• Renormalization factor and effective mass of the two-dimensional electron gas
• A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: improving reproducibility and reducing the trial-wave-function bias
• Ground state properties of the one-dimensional electron liquid
• Effective mass suppression in dilute, spin-polarized two-dimensional electron systems
• Correlated Electron Pseudopotentials for 3d-Transition Metals
• Electronic band gaps from Quantum Monte Carlo methods
• The onset of exciton absorption in modulation doped GaAs quantum wells
• Quantum Monte Carlo with very large multideterminant wavefunctions
• Quantum Monte Carlo study of the ground state of the two-dimensional Fermi fluid
• Linear-scaling quantum Monte Carlo with non-orthogonal localized orbitals
• Full configuration interaction quantum Monte Carlo benchmark and multireference coupled cluster studies of tetramethyleneethane diradical
• The role of van der Waals and exchange interactions in high-pressure solid hydrogen
• Quasiparticle and excitonic gaps of one-dimensional carbon chains
• Spin Polarization Dependence of Carrier Effective Mass in Semiconductor Structures: Spintronic Effective Mass
• Methods for calculating forces within quantum Monte Carlo simulations
• A study of the dense Uniform Electron Gas with high orders of Coupled Cluster
• Diffusion Monte Carlo: Exponential scaling of computational cost for large systems
• Spin-Orbit Interactions in Electronic Structure Quantum Monte Carlo
• Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets
• Dipole Excitation of Dipositronium
• Quantum Monte Carlo calculation of the energy band and quasiparticle effective mass of the two-dimensional Fermi fluid
• Pseudopotentials for correlated electron systems
• Correlation energies of the high-density spin-polarized electron gas to meV accuracy
• A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
• Spin-resolved Fermi surface of the localized ferromagnetic Heusler compound Cu${}_2$MnAl measured with spin-polarized positron annihilation
• Stability of trions in coupled quantum wells modelled by two-dimensional bilayers
• A Fast and Efficient Algorithm for Slater Determinant Updates in Quantum Monte Carlo Simulations
• Tuning of impurity-bound interlayer complexes in a van der Waals heterobilayer
• Trion formation in a two-dimensional hole-doped electron gas
• Diffusion quantum Monte Carlo calculation of the quasiparticle effective mass of the two-dimensional homogeneous electron gas
• Orbital-dependent backflow wave functions for real-space quantum Monte Carlo
• Reaction energetics of Hydrogen on the Si(100) surface: A periodic many-electron theory study
• A tail-regression estimator for heavy-tailed distributions of known tail indices and its application to continuum quantum Monte Carlo data
• Unconventional phase III of high-pressure solid hydrogen
• Jastrow correlation factor for periodic systems
• Direct evaluation of the force constant matrix in quantum Monte Carlo
• Pseudopotential for the electron-electron interaction
• Resonating Valence Bond wave function: from lattice models to realistic systems
• Compression algorithm for multi-determinant wave functions
• Binding energies of excitonic complexes in type-II quantum rings from diffusion quantum Monte Carlo calculations

Cited by in corpus (58)

• The Variational Quantum Eigensolver: a review of methods and best practices
• Interactions between Large Molecules: Puzzle for Reference Quantum-Mechanical Methods
• Ab-initio quantum chemistry with neural-network wavefunctions
• Quantum Critical Points and the Sign Problem
• Towards the ground state of molecules via diffusion Monte Carlo on neural networks
• Out-of-plane dielectric susceptibility of graphene in twistronic and Bernal bilayers
• How accurate are simulations and experiments for the lattice energies of molecular crystals?
• DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory
• Low-density Phase Diagram of the Three-Dimensional Electron Gas
• Optimizing Jastrow factors for the transcorrelated method
• Polaron spectroscopy of a bilayer excitonic insulator
• PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF
• Quasiparticle Effective Mass of the Three-Dimensional Fermi Liquid by Quantum Monte Carlo
• Interatomic force from neural network based variational quantum Monte Carlo
• First-principles wavevector- and frequency-dependent exchange-correlation kernel for jellium at all densities
• Taming the fixed-node error in diffusion Monte Carlo via range separation
• Transcorrelated coupled cluster methods. II. Molecular systems
• Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
• A variational Monte Carlo approach for core excitations
• Another Angle on Benchmarking Noncovalent Interactions
• Unifying view of fermionic neural network quantum states: From neural network backflow to hidden fermion determinant states
• Unravelling H${}_2$ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
• Deconvolving the components of the sign problem
• Neural Wave Functions for Superfluids
• Quantum Monte Carlo study of positron lifetimes in solids
• Towards chemical accuracy using the Jastrow correlated antisymmetrized geminal power ansatz
• Point defect formation energies in graphene from diffusion quantum Monte Carlo and density functional theory
• Calculation of the energies of the multideterminant states of the nitrogen vacancy center in diamond with quantum Monte Carlo
• Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
• Training models using forces computed by stochastic electronic structure methods
• Electronic structure and optical properties of quantum crystals from first principles calculations in the Born-Oppenheimer approximation
• Quantum Monte Carlo study of the phase diagram of the two-dimensional uniform electron liquid
• Charge-carrier complexes in monolayer semiconductors
• Orbital optimisation in xTC transcorrelated methods
• Electron correlation and confinement effects in quasi-one-dimensional quantum wires at high density
• Ground-state properties of electron-electron biwire systems
• A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation
• Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
• Correlation energy of the paramagnetic electron gas at the thermodynamic limit
• Adhesion and Reconstruction of Graphene/Hexagonal Boron Nitride Heterostructures: A Quantum Monte Carlo Study
• Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
• Transcorrelated Theory with Pseudopotentials
• Deep learning quantum Monte Carlo for solids
• Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
• Quantum Monte Carlo study of Doppler broadening of positron annihilation radiation in semiconductors and insulators
• On the increase of the melting temperature of water confined in one-dimensional nano-cavities
• Shifting sands of hardware and software in exascale quantum mechanical simulations
• Wire width and density dependence of the crossover in the peak of the static structure factor from $2k_{\text{F}}$ $\to$ $4k_{\text{F}}$ in one-dimensional paramagnetic electron gases
• Quantum Monte Carlo study of three-dimensional Coulomb complexes: trions and biexcitons; hydrogen molecules and ions; helium hydride cations; and positronic and muonic complexes
• MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations
• Fully self-consistent optimization of the Jastrow-Slater-type wave function using a similarity-transformed Hamiltonian
• Quantum Monte Carlo study of the quasiparticle effective mass of the two-dimensional uniform electron liquid
• Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo
• Making the most of data: Quantum Monte Carlo Post-Analysis Revisited
• Propagation of light in cold emitter ensembles with quantum position correlations due to static long-range dipolar interactions
• Acceleration of the CASINO quantum Monte Carlo software using graphics processing units and OpenACC
• Reducing the Cost of Energy Differences in Variational Monte Carlo with Spotlight Sampling
• Quantum Monte Carlo study of low-dimensional Fermi fluids of dipolar atoms