Related papers: Atomic Cluster Expansion without Self-Interaction
Recent studies [Sci Rep 12, 11256 (2022)] on laser interaction (wavelength 800~nm, intensity $>10^{16}\, \Wcmcm$) with deuterium nano-cluster in an ambient magnetic field ($B_0$) demonstrate that collisionless absorption of laser occurs in…
Crystalline alloys and related mixed systems make up a large family of materials with high tunability which have been proposed as the solution to a large number of energy related materials design problems. Due to the presence of chemical…
The dynamical cluster approximation (DCA) is a systematic extension beyond the single site approximation in dynamical mean field theory (DMFT), to include spatially non-local correlations in quantum many-body simulations of strongly…
A variant of coupled-cluster theory is described here, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction are…
A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential,…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
Nuclear structure and reaction theory are undergoing a major renaissance with advances in many-body methods, strong interactions with greatly improved links to Quantum Chromodynamics (QCD), the advent of high performance computing, and…
Most atomistic machine learning (ML) models rely on a locality ansatz, and decompose the energy into a sum of short-ranged, atom-centered contributions. This leads to clear limitations when trying to describe problems that are dominated by…
The elastic field around a crack opening is known to be described by continuum linearised elasticity in leading order. In this work, we explicitly develop the next term in the atomistic asymptotic expansion in the case of a Mode III crack…
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
We provide a pedagogical introduction to numerical linked-cluster expansions (NLCEs). We sketch the algorithm for generic Hamiltonians that only connect nearest-neighbor sites in a finite cluster with open boundary conditions. We then…
The nuclear shell model has been perhaps the most important conceptual and computational paradigm for the understanding of the structure of atomic nuclei. While the shell model has been predominantly used in a phenomenological context,…
This paper delves into a fundamental aspect of quantum statistical mechanics -- the absence of thermal phase transitions in one-dimensional (1D) systems. Originating from Ising's analysis of the 1D spin chain, this concept has been pivotal…
We demonstrate the existence of multiple converging sequences in the ab initio no-core shell model. By examining the underlying theory of effective operators, we expose the physical foundations for the alternative pathways to convergence.…
We demonstrate that a numerical linked cluster expansion method is a powerful tool to calculate quantum dynamics. We calculate the dynamics of the magnetization and spin correlations in the two-dimensional transverse field Ising and XXZ…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
An improved version of a recently developed stochastic cluster dynamics (SCD) method {[}Marian, J. and Bulatov, V. V., {\it J. Nucl. Mater.} \textbf{415} (2014) 84-95{]} is introduced as an alternative to rate theory (RT) methods for…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…