Related papers: Reduced Scaling Hilbert Space Variational Monte Ca…
Accurate computational screening of candidate materials promises to accelerate the discovery of higher-efficiency organic photovoltaics (OPVs). However, modelling charge separation in OPVs is challenging because accurate models must include…
Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo (DMC) to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques the…
We offer a simple method Monte Carlo for computation of Volterra's and spherical type multiple integrals with weak (integrable) singularities. An elimination of infinity of variance is achieved by incorporating singularities in the density,…
We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully…
When computing quantum-mechanical observables, the ``curse of dimensionality'' limits the naive approach that uses the quantum-mechanical wavefunction. The semiclassical Herman--Kluk propagator mitigates this curse by employing a grid-free…
Auxiliary field quantum Monte Carlo methods for Hubbard models are generally based on a Hubbard-Stratonovitch transformation where the field couples to the z-component of the spin. This transformation breaks SU(2) spin invariance. The…
A two level sampling method is applied to variational Monte Carlo (VMC) that samples the one and two body parts of the wave function separately. The method is demonstrated on a single Li_2 molecule in free space and 32 H_2 molecules in a…
Motivated by the indication of a new critical theory for the spin-1/2 Heisenberg model with a spatially staggered anisotropy on the square lattice as suggested in \cite{Wenzel08}, we re-investigate the phase transition of this model induced…
We describe an algorithm to reduce the cost of auxiliary-field quantum Monte Carlo (AFQMC) calculations for the electronic structure problem. The technique uses a nested low-rank factorization of the electron repulsion integral (ERI). While…
In this paper we consider sequential joint state and static parameter estimation given discrete time observations associated to a partially observed stochastic partial differential equation (SPDE). It is assumed that one can only estimate…
We introduce a constrained Monte Carlo method which allows us to traverse the phase space of a classical spin system while fixing the magnetization direction. Subsequently we show the method's capability to model the temperature dependence…
We propose a variational splitting technique for the generalized-$\alpha$ method to solve hyperbolic partial differential equations. We use tensor-product meshes to develop the splitting method, which has a computational cost that grows…
We discuss the use of a recent class of sequential Monte Carlo methods for solving inverse problems characterized by a semi-linear structure, i.e. where the data depend linearly on a subset of variables and nonlinearly on the remaining…
The principle and the efficiency of the Monte Carlo transfer-matrix algorithm are discussed. Enhancements of this algorithm are illustrated by applications to several phase transitions in lattice spin models. We demonstrate how the…
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…
The two-dimensional Hubbard model is studied using the variational quantum Monte Carlo technique with Gutzwiller-type variational wave functions. In addition to the simple one-site correlated Gutzwiller wave function, we use a form with…
Monte Carlo evaluation is used to calculate heavy-ion elastic scattering including the center-of-mass correction and the Coulomb interaction.Angular distributions are presented for a number of nuclear pairs over a wide energy range using…
Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian…
We propose in this work a Monte Carlo method for three dimensional scalar radiative transfer equations with non-integrable, space-dependent scattering kernels. Such kernels typically account for long-range statistical features, and arise…
We present systematic temperature-quench Monte Carlo simulations on discrete-strain pseudospin model Hamiltonians to study microstructural evolutions in 2D ferroelastic transitions with two-component vector order parameters ($N_{OP}=2$).…