相关论文: Fixed and partial-node approximations in Slater de…

In this paper, we propose a general analysis framework for inexact power iteration, which can be used to efficiently solve high dimensional eigenvalue problems arising from quantum many-body problems. Under the proposed framework, we…

We consider a family of McKean--Vlasov equations arising as the large particle limit of a system of interacting particles on the positive half-line with common noise and feedback. Such systems are motivated by structural models for systemic…

Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…

Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several…

We present a perturbative correction within initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the existing i-FCIQMC algorithm, a significant number of spawned walkers are discarded due to the initiator criteria.…

This paper presents a new data assimilation (DA) scheme based on a sequential Markov Chain Monte Carlo (SMCMC) DA technique [Ruzayqat et al. 2024] which is provably convergent and has been recently used for filtering, particularly for…

A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented. The resulting MCSCF/FQ approach is…

We study signal processing tasks in which the signal is mapped via some generalized time-frequency transform to a higher dimensional time-frequency space, processed there, and synthesized to an output signal. We show how to approximate such…

In this project we initiate an investigation of the applicability of Quasi-Monte Carlo methods to lattice field theories in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an…

We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…

We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…

In the study of subsurface seismic imaging, solving the acoustic wave equation is a pivotal component in existing models. The advancement of deep learning enables solving partial differential equations, including wave equations, by applying…

We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…

Solving fluid-structure interaction (FSI) problems when the densities are similar (large added mass), such as in hemodynamics, is challenging since the stability and convergence of the adopted numerical scheme could be compromised. In…

Using lattice approximations of Euclidean space, we develop a way to approximate stable processes that are represented by stochastic integrals over Euclidean space. Via a stable version of the Lindeberg-Feller Theorem we show that the…

Model counting is a fundamental problem which has been influential in many applications, from artificial intelligence to formal verification. Due to the intrinsic hardness of model counting, approximate techniques have been developed to…

The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…

We study an additive-noise approximation to Keller-Segel-Dean-Kawasaki dynamics, which is proposed as an approximate model to the fluctuating hydrodynamics of chemotactically interacting particles around their mean-field limit. As such, the…

Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces for the fluxional ethanol molecule at room temperature by…

This paper presents a new method allowing for a numerical study of the interaction between a submerged solid structure and a current with surface waves. The method involves a Navier-Stokes equation solver for a two-fluid formulation with…