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Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…
In this work we present a new and efficient Bayesian method for nonlinear three dimensional large scale structure inference. We employ a Hamiltonian Monte Carlo (HMC) sampler to obtain samples from a multivariate highly non-Gaussian…
We revisit a method to incorporate the Vainshtein screening mechanism in N-body simulations proposed by R. Scoccimarro in~\cite{Scoccimarro:2009eu}. We further extend this method to cover a subset of Horndeski theories that evade the bound…
We propose a new Monte Carlo method for efficiently sampling trajectories with fixed initial and final conditions in a system with discrete degrees of freedom. The method can be applied to any stochastic process with local interactions,…
We investigate a hybrid numerical algorithm aimed at the large-scale cosmological N-body simulation for the on-going and the future high precious sky surveys. It makes use of a truncated Fast Multiple Method (FMM) for short-range gravity,…
We present a numerical method for solving the time-independent thermal radiative transfer (TRT) equation or the neutron transport (NT) equation when the opacity or cross-section varies rapidly in energy (frequency). The approach is based on…
We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here, we propose a…
Variable selection in Gaussian processes (GPs) is typically undertaken by thresholding the inverse lengthscales of automatic relevance determination kernels, but in high-dimensional datasets this approach can be unreliable. A more…
We review our calculation method, Gaussian expansion method (GEM), and its applications to various few-body (3- to 5-body) systems such as 1) few-nucleon systems, 2) few-body structure of hypernuclei, 3) clustering structure of light nuclei…
The Trefftz Discontinuous Galerkin (TDG) method is a technique for approximating the Helmholtz equation (or other linear wave equations) using piecewise defined local solutions of the equation to approximate the global solution. When…
Modeling latent variables with priors and hyperpriors is an essential problem in variational image compression. Formally, trade-off between rate and distortion is handled well if priors and hyperpriors precisely describe latent variables.…
Variational quantum algorithms are one of the most promising methods that can be implemented on noisy intermediate-scale quantum (NISQ) machines to achieve a quantum advantage over classical computers. This article describes the use of a…
In this work, a near-wall model, which couples the inverse of a recently developed compressible velocity transformation [Griffin, Fu, & Moin, PNAS, 118:34, 2021] and an algebraic temperature-velocity relation, is developed for high-speed…
We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…
We study the thermodynamic properties of the simplest gauged permutation invariant matrix quantum mechanical system of oscillators, for general matrix size $N$. In the canonical ensemble, the model has a transition at a temperature $T$…
Variational approximation methods have proven to be useful for scaling Bayesian computations to large data sets and highly parametrized models. Applying variational methods involves solving an optimization problem, and recent research in…
We introduce a high-order weight-adjusted discontinuous Galerkin (WADG) scheme for the numerical solution of three-dimensional (3D) wave propagation problems in anisotropic porous media. We use a coupled first-order symmetric…
In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use of…
We present a new fast algorithm which allows the simulation of ionising radiation emitted from point sources to be included in high-resolution three-dimensional smoothed particle hydrodynamics simulations of star cluster formation. We…
We present a new version of the fast Gauss transform (FGT) for discrete and continuous sources. Classical Hermite expansions are avoided entirely, making use only of the plane-wave representation of the Gaussian kernel and a new…