Related papers: Quantum Monte Carlo with variable spins: fixed-pha…
We develop a classical Monte Carlo algorithm based on a quasi-classical approximation for a pseudospin S=1 Hamiltonian in real space to construct a phase diagram of a model cuprate with a high Tc. A model description takes into account both…
Quantum Monte Carlo approaches such as the diffusion Monte Carlo (DMC) method are among the most accurate many-body methods for extended systems. Their scaling makes them well suited for defect calculations in solids. We review the various…
We report the first successful application of the {\it ab initio} quantum Monte Carlo (QMC) framework to a phonon dispersion calculation. A full phonon dispersion of diamond is successfully calculated at the variational Monte Carlo (VMC)…
Motivated by the so-called cubical regime in magnon chiral perturbation theory, we propose a new method to calculate the low-energy constant, namely the spin-wave velocity $c$ of spin-1/2 antiferromagnets with $O(N)$ symmetry in a Monte…
In this work, we investigate the fidelity of orbital optimization in variational Monte Carlo to improve diffusion Monte Carlo results on correlated magnetic systems, using CrSBr as a model system. We compare the performance of different…
Monte Carlo simulation is one of the most important tools in the study of diffusion processes. For constant diffusion coefficients, an appropriate Gaussian distribution of particle's steplengths can generate exact results, when compared…
We analyze the accuracy and sample complexity of variational Monte Carlo approaches to simulate the dynamics of many-body quantum systems classically. By systematically studying the relevant stochastic estimators, we are able to: (i) prove…
Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of coupled cluster theory. We employed multi-configuration…
We present and motivate an efficient way to include orbital dependent many--body correlations in trial wave function of real--space Quantum Monte Carlo methods for use in electronic structure calculations. We apply our new…
We employ machine learning techniques to provide accurate variational wavefunctions for matrix quantum mechanics, with multiple bosonic and fermionic matrices. Variational quantum Monte Carlo is implemented with deep generative flows to…
We investigate Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in…
Treating the fermionic ground state problem as a constrained stochastic optimization problem, a formalism for fermionic quantum Monte Carlo is developed that makes no reference to a trial wavefunction. Exchange symmetry is enforced by…
Variational Monte Carlo (VMC) is a powerful and fast-growing method for optimizing and evolving parameterized many-body wave functions, especially with modern neural-network quantum states. In practice, however, the stochastic estimators…
The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a {\bf fixed}…
A new Monte Carlo approach is proposed to investigate the fluid-solid phase transition of the polydisperse system. By using the extended ensemble, a reversible path was constructed to link the monodisperse and corresponding polydisperse…
We formulate a quantum Monte Carlo (QMC) method for calculating the ground state of many-boson systems. The method is based on a field-theoretical approach, and is closely related to existing fermion auxiliary-field QMC methods which are…
We study three wave function optimization methods based on energy minimization in a variational Monte Carlo framework: the Newton, linear and perturbative methods. In the Newton method, the parameter variations are calculated from the…
Monte Carlo simulations are performed in classical phase space for a one-dimensional quantum harmonic crystal. Symmetrization effects for spinless bosons and fermions are quantified. The algorithm is tested for a range of parameters against…
We present a simple, robust and highly efficient method for optimizing all parameters of many-body wave functions in quantum Monte Carlo calculations, applicable to continuum systems and lattice models. Based on a strong zero-variance…
The ground-state properties of two-component repulsive Fermi gases in two dimensions are investigated by means of fixed-node diffusion Monte Carlo simulations. The energy per particle is determined as a function of the intercomponent…