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

To simulate the interaction of ocean waves with marine structures, coupling approaches between a potential flow model and a viscous model are investigated. The first model is a fully nonlinear potential flow (FNPF) model based on the…

An implementation of a complex solver for the solution of the response equations required to compute the complex response functions of damped response theory is presented for the resolution-of-identity (RI) coupled-cluster singles and…

The ground X1{\Sigma}+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited within the framework of the relativistic coupled-cluster approach, which incorporates non-perturbative single,…

Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlation. While CC methods employ exponential wavefunction…

Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…

Tetracene is an important conjugated molecule for device applications. We have used the diagrammatic valence bond method to obtain the desired states, in a Hilbert space of about 450 million singlets and 902 million triplets. We have also…

Coupled-cluster and Green's function theories are highly successful in treating many-body electron correlation, and there has been significant interest in identifying and leveraging connections between them. Here we present a diagrammatic…

Extending a recent theory developed on compact K\"ahler manifolds by Guedj-Lu-Zeriahi and the author, we define and study pluripotential solutions to degenerate parabolic complex Monge-Amp\`ere equations on compact Hermitian manifolds.…

The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16…

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…

A new method for calculating the symmetry-projected energy of coupled-cluster singles and doubles (CCSD) wave function through the Monte Carlo method is proposed. We present benchmark calculations in considering the three-level Lipkin model…

We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that…

We obtain multiple solutions for the zero mass Schr{\"o}dinger-Poisson-Slater equation \[ - \Delta u + \left( \frac{1}{4 \pi | x |} \ast u^2 \right) u = \lambda g (x) | u |^{p - 2} u + | u |^{6 - 2} u \text{, \ \ \ \ } u \in \mathcal{D}^{1,…

A mediation analysis approach is proposed for multiple exposures, multiple mediators, and a continuous scalar outcome under the linear structural equation modeling framework. It assumes that there exist orthogonal components that…

Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…

The problem of controlling hybrid dynamical systems using model predictive control (MPC) is formulated and sufficient conditions for asymptotic stability of a set are provided. Hybrid dynamical systems are modeled in terms of hybrid…

The interaction between two co-propagating electromagnetic pulses in a magnetized plasma is considered, from first principles, relying on a fluid-Maxwell model. Two circularly polarized wavepackets by same group velocities are considered,…

We study dynamics of clustering in systems containing active particles that are immersed in an explicit solvent. For this purpose we have adopted a hybrid simulation method, consisting of molecular dynamics and multi-particle collision…

Multiplicities of charged secondary hadrons in the relativistic nucleus-nucleus collisions in a wide energy range are analysed on the basis of partial stimul- ting emission and cluster cascading models. The experimental data are obtained by…

Coupled asymmetric double well ($a\phi^2-b\phi^3+c\phi^4$) one-dimensional potentials arise in the context of first order phase transitions both in condensed matter physics and field theory. Here we provide an exhaustive set of exact…