Related papers: Exact special twist method for quantum Monte Carlo…
Recent work has deployed linear combinations of unitaries techniques to reduce the cost of fault-tolerant quantum simulations of correlated electron models. Here, we show that one can sometimes improve upon those results with optimized…
We used numerical simulations based on the finite element method (FEM) to calculate both the amplitude and phase information of the scattered electric field from random rough surfaces, which can be directly compared to ellipsometric…
We present an NPT extension of Ewald summation with prolates (ESP), a spectrally accurate and scalable particle-mesh method for molecular dynamics simulations of periodic, charged systems. Building on the recently introduced ESP framework,…
We address the issue of accurately treating interaction effects in the mesoscopic regime by investigating the ground state properties of isolated irregular quantum dots. Quantum Monte Carlo techniques are used to calculate the distributions…
Exploiting quantum measurements is a promising route for preparation of correlated quantum states. We use methods from large deviation theory to solve this problem exactly for a specific system: the deterministic quantum East circuit with…
Extreme values and the tail behavior of probability distributions are essential for quantifying and mitigating risk in complex systems of all kinds. In multivariate settings, accounting for correlations is crucial. Although extreme value…
We propose a new method to efficiently compute the entanglement entropy (EE) of quantum many-body systems. Our approach, called the incremental SWAP operator method , combines the simplicity of the SWAP operator used in projector quantum…
In this paper we consider the convergence analysis of adaptive finite element method for elliptic optimal control problems with pointwise control constraints. We use variational discretization concept to discretize the control variable and…
We introduce a quantum Monte Carlo method at finite temperature for interacting fermionic models in the canonical ensemble, where the conservation of the particle number is enforced. Although general thermodynamic arguments ensure the…
The EM algorithm is a novel numerical method to obtain maximum likelihood estimates and is often used for practical calculations. However, many of maximum likelihood estimation problems are nonconvex, and it is known that the EM algorithm…
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
The tractions that cells exert on a gel substrate from the observed displacements is an increasingly attractive and valuable information in biomedical experiments. The computation of these tractions requires in general the solution of an…
We consider the probabilistic numerical scheme for fully nonlinear PDEs suggested in \cite{cstv}, and show that it can be introduced naturally as a combination of Monte Carlo and finite differences scheme without appealing to the theory of…
This manuscript is a review of the main results obtained in a series of papers involving the present authors and their collaborator J.L. Cardy over the last two years. In our work we have developed and applied a new approach for the…
Finite difference method and pseudo-spectral method have been widely used in the numerical relativity to solve the Einstein equations. As the third major category method to solve partial differential equations, finite element method is much…
Finite-size corrections for charged defect supercell calculations typically consist of image-charge and potential alignment corrections. A wide variety of schemes for both corrections have been proposed for decades. Regarding the…
BACKGROUND: Targeted Radionuclide Therapy (TRT) is a fast-growing field garnering much interest, however, dosimetry calculation techniques remain relatively simple. PURPOSE: To introduce egs_mird, a new Monte Carlo application built in…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Adaptive multilevel finite element methods are developed and analyzed for certain elliptic systems arising in geometric analysis and general relativity. This class of nonlinear elliptic systems of tensor equations on manifolds is first…