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The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and…
We consider the clustering of Lennard-Jones particles by using an energetic connectivity criterion proposed long ago by T.L. Hill [J. Chem. Phys. 32, 617 (1955)] for the bond between pairs of particles. The criterion establishes that two…
The many-body expansion (MBE) is an efficient tool which has a long history of use for calculating interaction energies, binding energies, lattice energies, and so on. In the past, applications of MBE to correlation energy have been…
It is shown that the errors of present-day exchange-correlation (xc) functionals are rather short ranged. For extended systems the correction can therefore be evaluated by analyzing properly chosen clusters and employing highest-quality…
We propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed staggered mesh method for periodic second order…
We propose to use wavefunction overlaps obtained from a quantum computer as inputs for the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to achieve balanced treatment of static and dynamic…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
Crowdsourced, or human computation based clustering algorithms usually rely on relative distance comparisons, as these are easier to elicit from human workers than absolute distance information. A relative distance comparison is a statement…
Lossy compression is widely used to reduce storage and I/O costs for large-scale particle datasets in scientific applications such as cosmology, molecular dynamics, and fluid dynamics, where clustering structures (e.g., single-linkage or…
Compute-In-Memory (CIM) systems, particularly those utilizing ReRAM and memristive technologies, offer a promising path toward energy-efficient neural network computation. However, conventional quantization and compression techniques often…
Clustering is a fundamental tool for analyzing large data sets. A rich body of work has been devoted to designing data-stream algorithms for the relevant optimization problems such as $k$-center, $k$-median, and $k$-means. Such algorithms…
We show how to simulate the clustering of rich clusters of galaxies using a technique based on the Zel'dovich approximation. This method well reproduces the spatial distribution of clusters obtainable from full N-body simulations at a…
Linearized Coupled Cluster Doubles (LinCCD) often provides near-singular energies in small-gap systems that exhibit static correlation. This has been attributed to the lack of quadratic $T_2^2$ terms that typically balance out small energy…
Atomic nuclei can exhibit shape coexistence and multi-reference physics that enters in their ground states, and to accurately capture the ensuing correlations and entanglement is challenging. We address this problem by applying…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
We introduce an extension of the dynamical mean field approximation (DMFA) which retains the causal properties and generality of the DMFA, but allows for systematic inclusion of non-local corrections. Our technique maps the problem to a…
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit also strong correlation which hampers the application of…
We review briefly the fundamental equations of a semi-microscopic core-particle coupling method that makes no reference to an intrinsic system of coordinates. We then demonstrate how an intrinsic system can be introduced in the strong…