Related papers: An Efficient scaled opposite-spin MP2 method for p…
We study an inverse problem that consists in estimating the first (zero-order) moment of some R2-valued distribution m supported within a closed interval S $\subset$ R, from partial knowledge of the solution to the Poisson-Laplace partial…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
In this paper, we study matrix scaling and balancing, which are fundamental problems in scientific computing, with a long line of work on them that dates back to the 1960s. We provide algorithms for both these problems that, ignoring…
We present a new wavefunction ansatz that combines the strengths of spin projection with the language of matrix product states (MPS) and matrix product operators (MPO) as used in the density matrix renormalization group (DMRG).…
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…
Statistical inference of analytically non-tractable posteriors is a difficult problem because of marginalization of correlated variables and stochastic methods such as MCMC and VI are commonly used. We argue that stochastic KL divergence…
The coherent population trapping (CPT) effect is used for making compact atomic clocks. There are two types of CPT clocks: the one in which the Raman beams are applied continuously and the one in which two CPT pulses separated by a dark…
Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propose a simple scaling procedure to compute accurate interaction…
Posterior inference for Dirichlet process mixture models is analytically intractable and typically relies on Markov chain Monte Carlo methods, which can become computationally prohibitive at moderate to large sample sizes. In this work, we…
This paper presents a scalable beamforming design for maximizing the spectral efficiency (SE) of multi-reconfigurable intelligent surface (RIS)-aided communications through joint optimization of the precoder and RIS phase shifts in…
We demonstrate detection of a weak alternate-current magnetic field by application of the spin echo technique to F = 2 Bose-Einstein condensates. A magnetic field sensitivity of 12 pT/Hz^1/2 is attained with the atom number of 5*10^3 at…
We present an improvement on the signal-to-background of single-beam coherent anti-Stokes Raman scattering (SB-CARS) spectroscopy measurements for systems employing ultrafast supercontinuum sources based on all-normal dispersion photonic…
We propose a novel Bayesian wavelet regression approach using a three-component spike-and-slab prior for wavelet coefficients, combining a point mass at zero, a moment (MOM) prior, and an inverse moment (IMOM) prior. This flexible prior…
We develop a highly accurate analytic approximation for small-scale non-cold relic perturbations by solving the collisionless Boltzmann equation in the quasi-stationary regime. The approximation is implemented in CLASSIER (CLASS Integral…
Highly coherent sensing matrices arise in discretization of continuum imaging problems such as radar and medical imaging when the grid spacing is below the Rayleigh threshold. Algorithms based on techniques of band exclusion (BE) and local…
Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the compact representation of electronic wavefunctions. We use…
We present the formulation and implementation of an analytical gradient algorithm for extended multiconfiguration quasidegenerate perturbation theory (XMCQDPT2) with the resolvent-fitting approximation by Granovsky. This algorithm is…
An efficient O(N) cluster Monte Carlo method for Ising models with long-range interactions is presented. Our novel algorithm does not introduce any cutoff for interaction range and thus it strictly fulfills the detailed balance. The…
Given a spectrally sparse signal $\mathbf{y} = \sum_{i=1}^s x_i\mathbf{f}(\tau_i) \in \mathbb{C}^{2n+1}$ consisting of $s$ complex sinusoids, we consider the super-resolution problem, which is about estimating frequency components…