Related papers: Atomic Cluster Expansion without Self-Interaction
A comparative study of the equation of state for pure neutron matter and symmetric nuclear matter is presented using three ab initio methods based on diagrammatic expansions: coupled-cluster theory, self-consistent Green's functions, and…
We have developed a method to improve the doping computation efficiency, this method is based on first principles calculations and cluster expansion. First principles codes produce highly accurate total energies and optimized geometries for…
We use supercomputer simulations to show that inter-atomic interactions can strongly affect the phase evolution of Bose-Einstein condensates that are diffracted from atom chips, thereby explaining recent experiments. Interactions broaden…
Clustering methods seek to partition data such that elements are more similar to elements in the same cluster than to elements in different clusters. The main challenge in this task is the lack of a unified definition of a cluster,…
We discuss the expansion of interaction kernels between anisotropic rigid molecules. The expansion decouples the correlated orientational variables so that it can be utilized to derive macroscopic models. Symmetries of two types are…
Concurrent multiscale damage models are often used to quantify the impacts of manufacturing-induced micro porosity on the damage response of macroscopic metallic components. However, these models are challenged by major numerical issues…
Arrays of Rydberg atoms are a powerful platform to realize strongly-interacting quantum many-body systems. A common Rydberg Hamiltonian is free of the sign problem, meaning that its equilibrium properties are amenable to efficient…
A well-known cluster expansion, which leads to virial expansion for the free energy of low density systems, is modified in such a way that it becomes applicable to the description of condensed state of matter. To this end, the averaging of…
Correlation clustering is a flexible framework for partitioning data based solely on pairwise similarity or dissimilarity information, without requiring the number of clusters as input. However, in many practical scenarios, these pairwise…
This paper proposes a novel Adaptive Clustering-based Reduced-Order Modeling (ACROM) framework to significantly improve and extend the recent family of clustering-based reduced-order models (CROMs). This adaptive framework enables the…
Modeling distributions of covariates, or density estimation, is a core challenge in unsupervised learning. However, the majority of work only considers the joint distribution, which has limited utility in practical situations. A more…
We use very large cosmological N--body simulations to obtain accurate predictions for the two-point correlations and power spectra of mass-limited samples of galaxy clusters. We consider two currently popular cold dark matter (CDM)…
In this paper, we present a cluster algorithm for the numerical simulations of non-additive hard-core mixtures. This algorithm allows one to simulate and equilibrate systems with a number of particles two orders of magnitude larger than…
The emergence of scanning probe and electron beam imaging techniques have allowed quantitative studies of atomic structure and minute details of electronic and vibrational structure on the level of individual atomic units. These microscopic…
In this contribution we present calculations performed for interacting electron systems within a non-perturbative formulation of the cluster theory. Extrapolation of the model to describe the time dependence of the interacting systems is…
We present a non-perturbative framework for deriving effective Hamiltonians that describe low-energy excitations in quantum many-body systems. The method combines block diagonalization based on the Cederbaum--Schirmer--Meyer transformation…
We identify a fundamental challenge for non-perturbative linked cluster expansions (NLCEs) resulting from the reduced symmetry on graphs, most importantly the breaking of translational symmetry, when targeting the properties of excited…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…