Related papers: A lower scaling four-component relativistic couple…
We propose to compute physical properties by Monte Carlo calculations using conditional expectation values. The latter are obtained on top of the usual Monte Carlo sampling by partitioning the physical space in several subspaces or…
The coupled-cluster method is applied to the spin-1/2 antiferromagnetic XXZ model on a square lattice by employing an approximation which contains two-body long-range correlations and high-order four-body local correlations. Improvement is…
Nonlinear model order reduction has opened the door to parameter optimization and uncertainty quantification in complex physics problems governed by nonlinear equations. In particular, the computational cost of solving these equations can…
We develop a new approach for clustering non-spherical (i.e., arbitrary component covariances) Gaussian mixture models via a subroutine, based on the sum-of-squares method, that finds a low-dimensional separation-preserving projection of…
A Landau-type phenomenological cluster theory was presented to model the freezing process of local polarization in relaxors. Based on the theory, the proportion of frozen polarization in Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-PbTiO$_3$ (PMNT) was…
As one of the most robust global optimization methods, simulated annealing has received considerable attention, with many variations that attempt to improve the cooling schedule. This paper introduces a variant of simulated annealing that…
We present a new theoretical framework for modelling the cluster growing process. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing…
We investigate a model in which spinors are considered as being embedded within the Clifford algebra that operates on them. In Minkowski space $M_{1,3}$, we have four independent 4-component spinors, each living in a different minimal left…
We present an embedded-cluster method, based on the TRILEX formalism. It turns the Fierz ambiguity, inherent to approaches based on a bosonic decoupling of local fermionic interactions, into a convergence criterion. It is based on the…
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…
General relativity is derived from an action which is quadratic in the covariant derivative of certain spinor one-form gravitational potentials. Either a pair of 2-component spinor one-forms or a single Dirac spinor one-form can be…
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic…
Multi-component polymer systems are of interest in organic photovoltaic and drug delivery applications, among others where diverse morphologies influence performance. An improved understanding of morphology classification, driven by…
We introduce a dimension reduction method for visualizing the clustering structure obtained from a finite mixture of Gaussian densities. Information on the dimension reduction subspace is obtained from the variation on group means and,…
Tree and loop level scattering amplitudes which involve physical massless bosons are derived directly from physical constraints such as locality, symmetry and unitarity, bypassing path integral constructions. Amplitudes can be projected…
We have developed a relativistic coupled-cluster theory to incorporate nuclear spin-dependent interaction Hamiltonians perturbatively. In this theory, the coupled-cluster operators in the electronic sector are defined as tensor operators of…
Subspace clustering refers to the problem of clustering high-dimensional data into a union of low-dimensional subspaces. Current subspace clustering approaches are usually based on a two-stage framework. In the first stage, an affinity…
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,…
Datasets in high-dimension do not typically form clusters in their original space; the issue is worse when the number of points in the dataset is small. We propose a low-computation method to find statistically significant clustering…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…