Related papers: An Efficient scaled opposite-spin MP2 method for p…
The second-order Matsubara Green's function method (GF2) is a robust temperature dependent quantum chemistry approach, extending beyond the random-phase approximation. However, till now the scope of GF2 applications was quite limited as…
The recently proposed natural orbital functional second-order M{\o}ller-Plesset (NOF-MP2) method is capableof achieving both dynamic and static correlation even for those systems with significant multiconfigurational character. We test its…
Efficient implementations of electronic structure methods are essential for first-principles modeling of molecules and solids. We here present a particularly efficient common framework for methods beyond semilocal density-functional theory,…
This paper develops and analyzes an optimal-order semi-discrete scheme and its fully discrete finite element approximation for nonlinear stochastic elastic wave equations with multiplicative noise. A non-standard time-stepping scheme is…
Machine learning interatomic potentials (MLIPs) have transformed materials discovery by leveraging graph neural networks (GNNs) to predict material properties with near density functional theory (DFT) accuracy. While large-scale pretrained…
We propose a k-space preconditioning formulation for accelerating the convergence of iterative Magnetic Resonance Imaging (MRI) reconstructions from non-uniformly sampled k-space data. Existing methods either use sampling density…
A fast and exact algorithm is developed for the spin +-2 spherical harmonics transforms on equi-angular pixelizations on the sphere. It is based on the Driscoll and Healy fast scalar spherical harmonics transform. The theoretical exactness…
In radial fast spin-echo MRI, a set of overlapping spokes with an inconsistent T2 weighting is acquired, which results in an averaged image contrast when employing conventional image reconstruction techniques. This work demonstrates that…
This paper presents a coupled ring oscillator based Potts ma chine to solve NP-hard combinatorial optimization problems (COPs). Potts model is a generalization of the Ising model, cap turing multivalued spins in contrast to the…
Here, we describe our solution for the AIM-2019 Extreme Super-Resolution Challenge, where we won the 1st place in terms of perceptual quality (MOS) similar to the ground truth and achieved the 5th place in terms of high-fidelity (PSNR). To…
This paper proposes a novel optimization framework for discrete phase shifts of a reconfigurable intelligent surface (RIS) using a coherent Ising machine (CIM). Unlike conventional methods based on iterative convex approximation or…
Quantum sensors based on individual spins provide unprecedented access to local magnetic fields in condensed matter, chemistry, and biology, with solid-state defect spins emerging as the leading platform. However, their molecular-sensing…
In this paper we propose a multigrid optimization algorithm (MG/OPT) for the numerical solution of a class of quasilinear variational inequalities of the second kind. This approach is enabled by the fact that the solution of the variational…
Finding an approximate second-order stationary point (SOSP) is a well-studied and fundamental problem in stochastic nonconvex optimization with many applications in machine learning. However, this problem is poorly understood in the…
A compressed sensing method consists of a rectangular measurement matrix, $M \in \mathbbm{R}^{m \times N}$ with $m \ll N$, together with an associated recovery algorithm, $\mathcal{A}: \mathbbm{R}^m \rightarrow \mathbbm{R}^N$. Compressed…
We analyze the optimized adaptive importance sampler (OAIS) for performing Monte Carlo integration with general proposals. We leverage a classical result which shows that the bias and the mean-squared error (MSE) of the importance sampling…
In this paper we show how to recover a spectral approximations to broad classes of structured matrices using only a polylogarithmic number of adaptive linear measurements to either the matrix or its inverse. Leveraging this result we obtain…
The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by chorismate…
The paper studies a reconfigurable intelligent surface (RIS)-assisted multi-user uplink massive multiple-input multiple-output (MIMO) system with imperfect hardware. At the RIS, the paper considers phase noise, while at the base station,…
A version of the extremal optimization (EO) algorithm introduced by Boettcher and Percus is tested on 2D and 3D spin glasses with Gaussian disorder. EO preferentially flips spins that are locally ``unfit''; the variant introduced here…