Related papers: An Efficient scaled opposite-spin MP2 method for p…
Multiple importance sampling (MIS) is an indispensable tool in rendering that constructs robust sampling strategies by combining the respective strengths of individual distributions. Its efficiency can be greatly improved by carefully…
We propose an efficient and almost optimal scheme for measuring molecular Hamiltonians in quantum chemistry on quantum computers, which requires $2N^2$ distinct measurements in the leading order with $N$ being the number of molecular…
The authors have shown in previous contributions that reduced order modeling with optimal cubature applied to finite element square (FE2) techniques results in a reliable and affordable multiscale approach, the HPR-FE2 technique. Such…
We review the simple linear muffin-tin orbital method in the atomic-spheres approximation and a tight-binding representation (TB-LMTO-ASA method), and show how it can be generalized to an accurate and robust Nth order muffin-tin orbital…
We study the problem of computationally efficient robust estimation of the covariance/scatter matrix of elliptical distributions -- that is, affine transformations of spherically symmetric distributions -- under the strong contamination…
In this paper, we propose an inexact proximal Newton-type method for nonconvex composite problems. We establish the global convergence rate of the order $\mathcal{O}(k^{-1/2})$ in terms of the minimal norm of the KKT residual mapping and…
Based on the algorithm Informed Importance Tempering (IIT) proposed by Li et al. (2023) we propose an algorithm that uses an adaptive bounded balancing function. We argue why implementing parallel tempering where each replica uses a…
A well-balanced second-order finite volume scheme is proposed and analyzed for a 2 X 2 system of non-linear partial differential equations which describes the dynamics of growing sandpiles created by a vertical source on a flat, bounded…
Orthogonal matching pursuit (OMP) and orthogonal least squares (OLS) are widely used for sparse signal reconstruction in under-determined linear regression problems. The performance of these compressed sensing (CS) algorithms depends…
The high computational scaling with the number of correlated electrons and the size of the basis set is a bottleneck which limits applications of coupled cluster (CC) algorithms. This is particularly so for calculations based on 2- or…
This study delves into the radiation pattern synthesis of reconfigurable intelligent surfaces (RIS) / reflection metasurfaces. Through superimposing multiple single-reflection profiles, which comprise the amplitude and/or phase settings of…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
We investigate fractional-charge and fractional-spin errors in range-separated density-functional theory. Specifically, we consider the range-separated hybrid (RSH) method which combines long-range Hartree-Fock (HF) exchange with a…
We report on a formulation and implementation of a scheme to compute NMR shieldings at second-order Moller-Plesset (MP2) perturbation theory using gauge-including atomic orbitals (GIAOs) to ensure gauge-origin independence and Cholesky…
The relativistic precession model (RPM) is widely-considered as a benchmark framework to interpret quasi-periodic oscillations (QPOs), albeit several observational inconsistencies suggest that the model remains incomplete. The RPM ensures…
We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, we assess the…
Quantum Krylov algorithms have emerged as a promising approach for ground-state energy estimation in the near-term quantum computing era. A major challenge, however, lies in their inherently substantial sampling cost, primarily due to the…
Isochronous Mass Spectrometry (IMS) in heavy-ion storage rings is an excellent experimental method for precision mass measurements of exotic nuclei. In the IMS, the storage ring is tuned in a special isochronous ion-optical mode. Thus, the…
This work presents a sum-of-squares (SOS) based framework to perform data-driven stabilization and robust control tasks on discrete-time linear systems where the full-state observations are corrupted by L-infinity bounded input,…
A generic method to investigate many-body continuous-variable systems is pedagogically presented. It is based on the notion of matrix product states (so-called MPS) and the algorithms thereof. The method is quite versatile and can be…