相关论文: Multiple solutions of coupled-cluster equations fo…

We present a molecular simulation method to simultaneously find multiple transition pathways, and their associated free-energy profiles. The scheme extends path-metadynamics (PMD) [Phys. Rev. Lett. 109, 020601 (2012)] with multiple paths…

We carry out first-principle calculations of scalar and tensor components of the static electric dipole polarizabilities of six low-lying states of lithium (Li), sodium (Na) and potassium (K) alkali atoms in the linear response approach.…

We present three alternative derivations of the method of characteristics (MOC) for a second order nonlinear hyperbolic partial differential equation. The MOC gives rise to two mutually coupled systems of ordinary differential equations. As…

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…

We propose a numerical methodology for the numerical simulation of distinct, interacting physical processes described by a combination of compressible, inert and reactive forms of the Euler equations, multiphase equations and elastoplastic…

Size extensivity, defined as the correct scaling of energy with system size, is a desirable property for any many-body method. Traditional CI methods are not size extensive hence the error increases as the system gets larger. Coupled…

The promise constraint satisfaction problem (PCSP) is a recently introduced vast generalisation of the constraint satisfaction problem (CSP) that captures approximability of satisfiable instances. A PCSP instance comes with two forms of…

Inspired by Pople diagrams popular in quantum chemistry, we introduce a hierarchical scheme, based on the multi-level combination (C) technique, to combine various levels of approximations made when calculating molecular energies within…

This paper proposes a generic and unified model of the power flow (PF) problem for multiterminal hybrid AC/DC networks. The proposed model is an extension of the standard AC-PF. The DC network is treated as an AC one and, in addition to the…

This paper is concerned with a class of nonhomogeneous quasilinear elliptic system driven by the locally symmetric potential and the small continuous perturbations in the whole-space $\mathbb{R}^N$. By a variant of Clark's theorem without…

The dual exponential coupled cluster (CC) theory proposed by Tribedi et al.[J. Chem. Theory Comput. 2020, 16, 10, 6317-6328] performs significantly better than the coupled cluster theory with singles and doubles excitations (CCSD) due to…

Addressed is the question of whether a natural mechanism exists to resolve the strong CP problem. The analogous issue for the two-dimensional $CP^{N-1}$ models is analyzed using computer simulations.

We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…

An exact Craik-Criminale (CC) solution to the incompressible Navier-Stokes (NS) equations describes the instability of an elliptical columnar flow interacting with a single Kelvin wave. These CC solutions are extended to allow…

We consider a diffuse interface model describing a ternary system constituted by a conductive diblock copolymer and a homopolymer acting as solvent. The resulting dynamics is modeled by two Cahn--Hilliard--Oono equations for the copolymer…

In this paper we present Open Multi-Processing (OpenMP) Fortran 90/95 versions of previously published numerical programs for solving the dipolar Gross-Pitaevskii (GP) equation including the contact interaction in one, two and three spatial…

With the continuous increase in the computational power and resources of modern high-performance computing (HPC) systems, large-scale ensemble simulations have become widely used in various fields of science and engineering, and especially…

Dynamical systems on networks with adaptive couplings appear naturally in real-world systems such as power grid networks, social networks as well as neuronal networks. We investigate a paradigmatic system of adaptively coupled phase…

In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering…

Globally accurate full-dimensional ground state potential energy surface (PES) for the Cl($^2$P) + XCl $\to$ HCl + Cl($^2$P) reaction, a prototypical heavy-light-heavy abstract reaction, is developed using permutation invariant polynomial…