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.

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• Exciton and biexciton energies in bilayer systems
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Cited by in corpus (56)

• 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
• 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
• Interatomic force from neural network based variational quantum Monte Carlo
• Quasiparticle Effective Mass of the Three-Dimensional Fermi Liquid by 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
• Neural Wave Functions for Superfluids
• Unravelling H${}_2$ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
• Deconvolving the components of the sign problem
• Quantum Monte Carlo study of positron lifetimes in solids
• Calculation of the energies of the multideterminant states of the nitrogen vacancy center in diamond with quantum Monte Carlo
• Point defect formation energies in graphene from diffusion quantum Monte Carlo and density functional theory
• Towards chemical accuracy using the Jastrow correlated antisymmetrized geminal power ansatz
• Training models using forces computed by stochastic electronic structure methods
• Quantum Monte Carlo study of the phase diagram of the two-dimensional uniform electron liquid
• Electronic structure and optical properties of quantum crystals from first principles calculations in the Born-Oppenheimer approximation
• Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
• Charge-carrier complexes in monolayer semiconductors
• Electron correlation and confinement effects in quasi-one-dimensional quantum wires at high density
• Orbital optimisation in xTC transcorrelated methods
• Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
• Correlation energy of the paramagnetic electron gas at the thermodynamic limit
• Ground-state properties of electron-electron biwire systems
• A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation
• 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
• Deep learning quantum Monte Carlo for solids
• Transcorrelated Theory with Pseudopotentials
• On the increase of the melting temperature of water confined in one-dimensional nano-cavities
• 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
• Quantum Monte Carlo study of three-dimensional Coulomb complexes: trions and biexcitons; hydrogen molecules and ions; helium hydride cations; and positronic and muonic complexes
• 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
• Shifting sands of hardware and software in exascale quantum mechanical simulations
• Fully self-consistent optimization of the Jastrow-Slater-type wave function using a similarity-transformed Hamiltonian
• MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations
• 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
• Propagation of light in cold emitter ensembles with quantum position correlations due to static long-range dipolar interactions
• Quantum Monte Carlo study of low-dimensional Fermi fluids of dipolar atoms
• 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