Related papers: Variational Monte Carlo Method for Electron-Phonon…
We present a systematically-improvable approach to core excitations in variational Monte Carlo. Building on recent work in excited-state-specific Monte Carlo, we show how a straightforward protocol, starting from a quantum chemistry guess,…
We present a realistic study for electronic and magnetic properties in dilute magnetic semiconductor (Ga,Mn)As. A multi-orbital Haldane-Anderson model parameterized by density-functional calculations is presented and solved with the…
We extend our low-scaling variational Monte Carlo (VMC) algorithm to optimize the symmetry projected Jastrow mean field (SJMF) wavefunctions. These wavefunctions consist of a symmetry-projected product of a Jastrow and a general…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
We introduce a new Markov-Chain Monte Carlo (MCMC) approach designed for efficient sampling of highly correlated and multimodal posteriors. Parallel tempering, though effective, is a costly technique for sampling such posteriors. Our…
Context. The interpretation of polarised radiation emerging from a planetary atmosphere must rely on solutions to the vector Radiative Transport Equation (vRTE). Monte Carlo integration of the vRTE is a valuable approach for its flexible…
The entanglement entropy probing novel phases and phase transitions numerically via quantum Monte Carlo has made great achievements in large-scale interacting spin/boson systems. In contrast, the numerical exploration in interacting fermion…
We study several aspects of the recently introduced fixed-phase spin-orbit diffusion Monte Carlo (FPSODMC) method, in particular, its relation to the fixed-node method and its potential use as a general approach for electronic structure…
In cond-mat/0306131 Huang {\em et al.} reported for the first time a numerical evidence for the predominance of small phonon momenta in the electron-phonon coupling induced by electronic correlation. They report also an upturn of the…
A compact yet accurate approach for representing the wave functions of members of the He and Li isoelectronic series is using explicitly correlated wave functions. These wave functions, however, often have nonlinear forms, which make them…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
A method for Monte Carlo simulation of 2D spin-polarized electron transport in III-V semiconductor heterojunction FETs is presented. In the simulation, the dynamics of the electrons in coordinate and momentum space is treated…
We show how lattice Quantum Monte Carlo can be applied to the electronic properties of carbon nanotubes in the presence of strong electron-electron correlations. We employ the path-integral formalism and use methods developed within the…
Many probabilistic models of interest in scientific computing and machine learning have expensive, black-box likelihoods that prevent the application of standard techniques for Bayesian inference, such as MCMC, which would require access to…
A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, which represents an attractive multireference electronic…
We develop a method to combine Markov chain Monte Carlo (MCMC) and variational inference (VI), leveraging the advantages of both inference approaches. Specifically, we improve the variational distribution by running a few MCMC steps. To…
We introduce a neural network-based approach for modeling wave functions that satisfy Bose-Einstein statistics. Applying this model to small $^4He_N$ clusters (with N ranging from 2 to 14 atoms), we accurately predict ground state energies,…
A variational Monte Carlo method for bosonic lattice models is introduced. The method is based on the Baeriswyl projected wavefunction. The Baeriswyl wavefunction consists of a kinetic energy based projection applied to the wavefunction at…
In a previous work [L.Delle Site, J.Phys.A 40, 2787 (2007)] the derivation of an analytic expression for the kinetic functional of a many-body electron system has been proposed. Though analytical, the formula is still non local…
Various mechanisms have been put forward for cuprate superconductivity, which fit largely into two camps: spin-fluctuation and electron-phonon (el-ph) mechanisms. However, in spite of a large effort, electron-phonon interactions are not…