Related papers: Externally corrected CCSD with renormalized pertur…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
We reexamine $\Delta$CCSD, a state-specific coupled-cluster (CC) with single and double excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau determinants. This methodology is particularly efficient…
We develop a well-balanced central-upwind scheme for rotating shallow water model with horizontal temperature and/or density gradients---the thermal rotating shallow water (TRSW). The scheme is designed using the flux globalization…
We derive the coupled-cluster doubles (CCD) amplitude equations by introduction of the particle-hole-time decoupled electronic self-energy. The resulting analysis leads to an expression for the ground state correlation energy that is…
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such approximations are developed from models of the XC hole;…
Wavefunction-based quantum methods are some of the most accurate tools for predicting and analyzing the electronic structure of molecules, in particular for accounting for dynamical electron correlation. However, most methods of including…
We introduce a novel algorithm that leverages stochastic sampling techniques to compute the perturbative triples correction in the coupled-cluster (CC) framework. By combining elements of randomness and determinism, our algorithm achieves a…
Measurement of particle emission source is a fundamental objective of femtoscopy in high-energy nuclear collisions. Conventional analyses rely on Gaussian parameterizations of pair emission sources, which makes the extraction of…
Nonrelativistic two-body scattering by a short-ranged potential is studied using the renormalisation group. Two fixed points are identified: a trivial one and one describing systems with a bound state at zero energy. The eigenvalues of the…
Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of large errors for organometallic molecules, we assess the…
Dynamic critical behavior in superfluid systems is considered in a presence of external stirring and advecting processes. The latter are generated by means of the Gaussian random velocity ensemble with white-noise character in time variable…
Spectral clustering methods are widely used for detecting clusters in networks for community detection, while a small change on the graph Laplacian matrix could bring a dramatic improvement. In this paper, we propose a dual regularized…
Contributions from high-order (non-perturbative triple and quadruple) cluster amplitudes to the dissociation energies, equilibrium distances, and vibrational constants for the ground states of van der Waals dimers Hg$_2$ and Cn$_2$ are…
We consider two distinct coupled cluster (CC) perturbation series that both expand the difference between the energies of the CCSD (CC with single and double excitations) and CCSDT (CC with single, double, and triple excitations) models in…
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…
Accurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost. Traditional methods, such as complete active space…
We propose a second renormalization group (SRG) in the triad representation of tensor networks. The SRG method improves two parts of the triad tensor renormalization group, which are the decomposition of intermediate tensors and the…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
We discuss the critical behaviour of 2D Ising and q-states Potts models coupled by their energy density. We found new tricritical points. The procedure employed is the renormalisation approach of the perturbations series around conformal…
The density matrix renormalization group (DMRG) method allows for very precise calculations of ground state properties in low-dimensional strongly correlated systems. We investigate two methods to expand the DMRG to calculations of…