Related papers: Finite-size errors in continuum quantum Monte Carl…
We present a novel technique to incorporate precision calculations from quantum chromodynamics into fully differential particle-level Monte-Carlo simulations. By minimizing an information-theoretic quantity subject to constraints, our…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
We investigate the sign problem for full configuration interaction quantum Monte Carlo (FCIQMC), a stochastic algorithm for finding the ground state solution of the Schr\"odinger equation with substantially reduced computational cost…
The ground state parameters of the two-dimensional S=1/2 antiferromagnetic Heisenberg model are calculated using the Stochastic Series Expansion quantum Monte Carlo method for L*L lattices with L up to 16. The finite-size results for the…
A nearest neighbour spin pair of the quasi-two-dimensional three-state Potts model interacts with the strength $J(>0)$ in the $xy$-plane and with $\lambda J$ $(0\le \lambda \ll 1)$ in the $z$-axis. The phase transition is of second-order…
Monte-Carlo simulations are routinely used for estimating the scaling exponents of complex systems. However, due to finite-size effects, determining the exponent values is often difficult and not reliable. Here we present a novel technique…
We investigate the effects of finite size corrections on the overlap probabilities in the Generalized Random Energy Model (GREM) in two situations where replica symmetry is broken in the thermodynamic limit. Our calculations do not use…
We present a simple and powerful method for extrapolating finite-volume Monte Carlo data to infinite volume, based on finite-size-scaling theory. We discuss carefully its systematic and statistical errors, and we illustrate it using three…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that, within a…
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 study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
Finite-size scaling (FSS) is applied to net-baryon cumulant ratios $C_2/C_1$, $C_3/C_2$, $C_4/C_2$, $C_3/C_1$, and $C_4/C_1$ measured in Au+Au collisions over the Beam Energy Scan Phase~I range $\sqrt{s_{NN}}=7.7$--$200$~GeV to constrain…
We theoretically study topological phase transitions in four generalized versions of the Kane-Mele-Hubbard model with up to $2\times 18^2$ sites. All models are free of the fermion-sign problem allowing numerically exact quantum Monte Carlo…
In systems belonging to the universality class of the random field Ising model, the standard hyperscaling relation between critical exponents does not hold, but is replaced by a modified hyperscaling relation. As a result, standard…
We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
Symmetry and entanglement are two fundamental concepts in quantum many-body physics. Their interplay is captured by symmetry-resolved entanglement, which decomposes the total entanglement into contributions from different symmetry sectors.…
In this article we study examples of systematic biases that can occur in quantum Monte Carlo methods due to the accumulation of non-linear expectation values, and approaches by which these errors can be corrected. We begin with a study of…
We study the dynamics of one-dimensional (1D) interacting particles simulated with the event-chain Monte Carlo algorithm (ECMC). We argue that previous versions of the algorithm suffer from a mismatch in the factor potential between…