Related papers: The Cluster-in-Molecule Local Correlation Method w…
We propose a multireference linearized coupled cluster theory using matrix product states (MPS-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration…
The detection and parametrization of molecular clumps is the first step in studying them. We propose a method based on Local Density Clustering algorithm while physical parameters of those clumps are measured using the Multiple Gaussian…
The concentration-mass relations proposed by Prada et al. (2012) and by Duffy et al. (2008) on the scales of galaxy clusters show some of the largest discrepancies among all the works present in literature. This is surprising because they…
We propose an algorithm to obtain numerically approximate solutions of the direct Ising problem, that is, to compute the free energy and the equilibrium observables of spin systems with arbitrary two-spin interactions. To this purpose we…
The thermochemistry of the carbon clusters C$_n$ (n=2--10) has been revisited by means of W4 theory and W3.2lite theory. Particularly the larger clusters exhibit very pronounced post-CCSD(T) correlation effects. Despite this, our best…
A novel methodology is proposed for clustering multivariate time series data using energy distance defined in Sz\'ekely and Rizzo (2013). Specifically, a dissimilarity matrix is formed using the energy distance statistic to measure…
We present an approximate energy-integration method for identifying collisional neutrino flavor instabilities. Direct evaluation of the dispersion relation requires multi-dimensional integrals over neutrino phase space, making systematic…
The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
Simulating energy systems is vital for energy planning to understand the effects of fluctuating renewable energy sources and integration of multiple energy sectors. Capacity expansion is a powerful tool for energy analysts and consists of…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
There have been many matching pursuit algorithms (MPAs) which handle the sparse signal recovery problem a.k.a. compressed sensing (CS). In the MPAs, the correlation computation step has a dominant computational complexity. In this letter,…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
Accurate ab-initio prediction of electronic energies is very expensive for macromolecules by explicitly solving post-Hartree-Fock equations. We here exploit the physically justified local correlation feature in compact basis of small…
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital significantly reduces the computational cost and can…
The particle identification (PID) of hadrons plays a crucial role in particle physics experiments, especially in flavor physics and jet tagging. The cluster-counting method, which measures the number of primary ionizations in gaseous…
In this work, we developed an efficient approach to compute ensemble averages in systems with pairwise-additive energetic interactions between the entities. Methods involving full enumeration of the configuration space result in exponential…
Pairing correlations in nuclei play a decisive role in determining nuclear drip-lines, binding energies, and many collective properties. In this work a new Configuration-Space Monte-Carlo (CSMC) method for treating nuclear pairing…