Related papers: The Cluster-in-Molecule Local Correlation Method w…
Spectral clustering is a novel clustering method which can detect complex shapes of data clusters. However, it requires the eigen decomposition of the graph Laplacian matrix, which is proportion to $O(n^3)$ and thus is not suitable for…
In this work, we extend the dual triply irreducible local expansion (D-TRILEX) approach for correlated electronic systems by introducing a cluster reference system for the diagrammatic expansion. This framework allows us to consistently…
We present the formulation and implementation of triples correction scheme to the relativistic equation-of-motion coupled-cluster method for ionization potential. Both full and partial triples correction schemes are implemented using the…
We report an efficient implementation of the ionization potential (IP) variant of the equation-of-motion coupled cluster (IP-EOM-CC) method based on the exact two-component atomic mean field (X2CAMF) framework, utilizing Cholesky…
We present an analytic proof demonstrating the equivalence between the Random Phase Approximation (RPA) to the ground state correlation energy and a ring-diagram simplification of the Coupled Cluster Doubles (CCD) equations. In the CCD…
Recent developed deep unsupervised methods allow us to jointly learn representation and cluster unlabelled data. These deep clustering methods mainly focus on the correlation among samples, e.g., selecting high precision pairs to gradually…
There are three essential problems in computational relativistic chemistry: electrons moving at relativistic speeds, close lying states and dynamical correlation. Currently available quantum-chemical methods are capable of solving systems…
The dynamical cluster-decay model (DCM) is developed further for the decay of hot and rotating compound nuclei (CN) formed in light heavy-ion reactions. The model is worked out in terms of only one parameter, namely the neck-length…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
We examine a new method for predicting the atomization energies of Au13+ clusters by a nonlinear regression model using interatomic and centroid distances as descriptors to improve the efficiency of density-functional theory calculations.…
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…
We produce mock angular catalogues from simulations with different initial power spectra to test methods that recover measures of clustering in three dimensions, such as the power spectrum, variance and higher order cumulants. We find that…
Contrast pattern mining (CPM) aims to discover patterns whose support increases significantly from a background dataset compared to a target dataset. CPM is particularly useful for characterising changes in evolving systems, e.g., in…
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
When electron correlations are important it is often necessary to use numerical methods to solve the Hamiltonian for a finite system (cluster) "exactly". Unfortunately, such methods are restricted to small systems. We propose to combine the…
The method for calculation of the correlation functions of the Ising-type systems with short-range interaction and with arbitrary value of spin is developed within cluster approximation. For the Ising model (spin $S^z=\pm1$) the expressions…
X-ray observations of galaxy clusters potentially provide powerful cosmological probes if systematics due to our incomplete knowledge of the intracluster medium (ICM) physics are understood and controlled. In this paper, we present mock…
Modification of coupled integral equations method (CIEM) for calculating the characteristics of the accelerating structures is presented in this paper. In earlier developed CIEM schemes the coupled integral equations are derived for the…