Related papers: A Multilevel Method for Many-Electron Schr\"{o}din…
We present the results of Monte Carlo simulation for a Kondo lattice model in which itinerant electrons interact with Ising spins with spin-ice type easy-axis anisotropy on a pyrochlore lattice. We demonstrate the efficiency of the…
We study an element agglomeration coarsening strategy that requires data redistribution at coarse levels when the number of coarse elements becomes smaller than the used computational units (cores). The overall procedure generates coarse…
Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the…
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in importance and offer compelling advantages over traditional…
Given access to accurate solutions of the many-electron Schr\"odinger equation, nearly all chemistry could be derived from first principles. Exact wavefunctions of interesting chemical systems are out of reach because they are NP-hard to…
A major challenge facing existing sequential Monte-Carlo methods for parameter estimation in physics stems from the inability of existing approaches to robustly deal with experiments that have different mechanisms that yield the results…
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to…
We propose a multi-index algorithm for the Monte Carlo (MC) discretization of a linear, elliptic PDE with affine-parametric input. We prove an error vs. work analysis which allows a multi-level finite-element approximation in the physical…
We develop a scalable multi-step Monte Carlo algorithm for inference under a large class of nonparametric Bayesian models for clustering and classification. Each step is "embarrassingly parallel" and can be implemented using the same Markov…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
The atomic cluster expansion (Drautz, Phys. Rev. B 99, 014104 (2019)) is extended in two ways, the modelling of vectorial and tensorial atomic properties and the inclusion of atomic degrees of freedom in addition to the positions of the…
An appropriate iterative scheme for the minimization of the energy, based on the variational Monte Carlo (VMC) technique, is introduced and compared with existing stochastic schemes. We test the various methods for the 1D Heisenberg ring…
Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…
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…
Many strongly correlated states, such as those arising in the fractional quantum Hall effect and spin liquids, are described by wave functions obtained by dividing particles into multiple clusters, constructing a readily evaluable wave…
Clusters of sizes ranging from two to five are studied by variational quantum Monte Carlo techniques. The clusters consist of Ar, Ne and hypothetical lighter (``$1 \over 2$-Ne") atoms. A general form of trial function is developed for which…
The Microcanonical Ensemble computer simulation method (MCE) is used to evaluate the perturbation terms $A_i$ of the Helmholtz free energy of a Square-Well (SW) fluid. The MCE method offers a very efficient and accurate procedure for the…
Sub-terahertz (subTHz) antennas will play an important role in the next generations of wireless communication systems. However, when comes to the subTHz frequency spectrum, the antenna fabrication tolerance needs to be accurately considered…
Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated workflow for parameterizing the atomic cluster expansion…
Computing accurate yet efficient approximations to the solutions of the electronic Schr\"odinger equation has been a paramount challenge of computational chemistry for decades. Quantum Monte Carlo methods are a promising avenue of…