相关论文: Evaluating two-electron-repulsion integrals over a…

Hutchinson's method estimates the trace of a matrix function $f(D)$ stochastically using samples $\tau^Hf(D)\tau$, where the components of the random vectors $\tau$ obey an isotropic probability distribution. Estimating the trace of the…

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…

Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has emerged as a promising electronic structure method for correlated electronic systems. However, the quality of its predictions depends critically on the choice of trial…

We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schr\"odinger equation for diatomic molecules. Our approach…

We propose a Multi-Cell Monte Carlo algorithm, or (MC)^2, for predicting stable phases in chemically complex crystalline systems. Free atomic transfer among cells is achieved via the application of the lever rule, where an assigned molar…

The quantum Monte Carlo algorithm is arguably one of the most powerful computational many-body methods, enabling accurate calculation of many properties in interacting quantum systems. In the presence of the so-called sign problem, the…

Monte Carlo simulation using the standard single-spin flip algorithm often fails to sample over the entire configuration space at low temperatures for frustrated spin systems. A typical example is a class of spin-ice type Ising models. In…

Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…

We construct improved quantum Monte Carlo estimators for the spherically- and system-averaged electron pair density (i.e. the probability density of finding two electrons separated by a relative distance u), also known as the…

Computational modeling of contact is fundamental to many engineering applications, yet accurately and efficiently solving complex contact problems remains challenging. In this work, we propose a new contact algorithm that computes contact…

We present a population control method with sampling and regulation steps for Monte Carlo particles involved in the numerical simulation of a transport equation. We recall in the first section the difficulties related to the variance…

We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a…

In this paper we present results of ab-initio calculations for the beryllium dimer with basis set of Slater-type orbitals (STOs). Nonrelativistic interaction energy of the system is determined using the frozen-core full configuration…

A Monte Carlo program is presented that computes all four fermion processes in $e^+ e^-$ annihilation. QED initial state corrections and QCD contributions are included. Fermions are taken to be massless, allowing a very fast evaluation of…

We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accuracy coupled-cluster (CC) calculations at costs almost…

Despite the tremendous advances made by the ab initio theory of electronic structure of atoms and molecules, its applications are still not possible for very large systems. Therefore, semi-empirical model Hamiltonians based on the…

Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…

Recently, a Monte Carlo method has been presented which allows for the form-free retrieval of size distributions from isotropic scattering patterns, complete with uncertainty estimates linked to the data quality. Here, we present an…

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 report on Monte Carlo studies of the kinetic exchange model for (III,Mn)V ferromagnetic semiconductors in which S=5/2 local moments, representing Mn^{2+} ions, are exchange coupled to band electrons. We treat the Mn^{2+}$ spin…