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Matrix completion and extrapolation (MCEX) are dealt with here over reproducing kernel Hilbert spaces (RKHSs) in order to account for prior information present in the available data. Aiming at a faster and low-complexity solver, the task is…
Leveraging matrix sparsity has proven a fruitful strategy for accelerating quantum chemical calculations. Here we present the hierarchical SOS-MP2 algorithm, which uses hierarchical matrix ($\mathcal{H}^{2}$) compression of the electron…
We describe a method for computing near-exact energies for correlated systems with large Hilbert spaces. The method efficiently identifies the most important basis states (Slater determinants) and performs a variational calculation in the…
We study sparse principal component analysis in the high-dimensional, sample-limited regime, aiming to recover a leading component supported on a few coordinates. Despite extensive progress, most methods and analyses are tailored to the…
The Kepler mission has provided a treasure trove of eclipsing binaries (EBs), observed at extremely high photometric precision, nearly continuously for several years. We are carrying out a survey of ~100 of these EBs to derive dynamical…
Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…
We have used maximum-likelihood estimation to determine the quadrupole amplitude $Q_{\rm rms-PS}$ and the spectral index $n$ of the density fluctuation power spectrum at recombination from the \cobe\ DMR data. We find a strong correlation…
The observation of the polarised emission from the Cosmic Microwave Background (CMB) from future ground-based and satellite-borne experiments holds the promise of indirectly detecting the elusive signal from primordial tensor fluctuations…
In ab initio nuclear structure theory, accurately predicting electromagnetic observables, such as moments and transition rates, is essential for a comprehensive understanding of nuclear properties. However, computational limitations and…
Small molecules in biological samples are studied to provide information about disease states, environmental toxins, natural product drug discovery, and many other applications. The primary window into the composition of small molecule…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Computation of heats of reaction of large molecules is now feasible using domain-based PNO-CCSD(T) theory. However, to obtain agreement within 1~kcal/mol of experiment, it is necessary to eliminate basis set incompleteness error, which…
Mass spectrometry (MS) is an important technique for chemical profiling which calculates for a sample a high dimensional histogram-like spectrum. A crucial step of MS data processing is the peak picking which selects peaks containing…
The precise determination of the excitation energies in condensed-phase molecular systems is important for understanding system-environment interactions as well as for the prerequisite input data of theoretical models used to study the…
Exciton-polaritons (EPs) arising from strong light-matter coupling offer new pathways for controlling optoelectronic properties. While typically requiring closed optical cavities for strong coupling, we demonstrate that 2D metal-organic…
State-of-the-art attosecond metrology deals with the detection and characterization of photon pulses with typical energies up to the hundreds of eV and time resolution of several tens of attoseconds. Such short pulses are used for example…
High-energy (h$\nu$ = 5.95 keV) synchrotron Photoemission spectroscopy (PES) is used to study bulk electronic structure of Na$_{0.35}$CoO$_{2}$.1.3H$_{2}$O, the layered superconductor. In contrast to 3-dimensional doped Co oxides, Co…
The Small-Correlated-Against-Large Estimator (SCALE) for small-scale lensing of the cosmic microwave background (CMB) provides a novel method for measuring the amplitude of CMB lensing power without the need for reconstruction of the…
We perform an extrapolative analysis of "fast-growth" free-energy-difference (DF) estimates of a computer-modeled, fully-solvated ethane<->methanol transformation. The results suggest that extrapolation can greatly reduce the systematic…
We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at the level of the Bethe-Salpeter equation (BSE) within Green's functions…