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

In this work, we derive working equations for the Linear Response pair Coupled Cluster Doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us to compute electronic excitation energies and transition…

Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…

The coherent potential approximation, CPA, is a useful tool to treat systems with disorder. Cluster theories have been proposed to go beyond the translation invariant single-site CPA approximation and include some short range correlations.…

Many steady-state problems in power systems, including rectangular power-voltage formulations of optimal power flows in the alternating-current model (ACOPF), can be cast as polynomial optimisation problems (POP). For a POP, one can derive…

The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which…

In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…

New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…

In this work we discuss the coupling of two mesoscopic approaches for fluid dynamics, namely the lattice Boltzmann method (LB) and the multiparticle collision dynamics (MPCD) \cite{kapral2008multiparticle} to design a new class of flexible…

CP-odd invariants provide a basis independent way of studying the CP properties of Lagrangians. We propose powerful methods for constructing basis invariants and determining whether they are CP-odd or CP-even, then systematically construct…

We present a detailed derivation and discussion of cavity Born-Oppenheimer coupled cluster (CBO-CC) theory and address cavity-modified electron correlation in the vibrational strong coupling regime. Methodologically, we combine the recently…

Analysis of normalised C-moments of multiplicity distribution calculated from the different phenomenological models, the Bialas-Praszalowics~(BP) model, modified negative binomial and the superposed SGD at different center of mass~(cms)…

Phase transitions of fluid mixtures of the type introduced by Stillinger and Helfand are studied using a continuum version of the invaded cluster algorithm. Particles of the same species do not interact, but particles of different types…

The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…

A general formalism for double and triple spin-correlations of the reaction NN -> DeltaN is developed for the case of collinear kinematics. A complete polarization experiment allowing to reconstruct all of the four amplitudes describing…

Recent studies on the solvation of atomistic and nanoscale solutes indicate that a strong coupling exists between the hydrophobic, dispersion, and electrostatic contributions to the solvation free energy, a facet not considered in current…

To describe two-place physical problems, many possible models named Alice-Bob (AB) systems are proposed. To find and to solve these systems, the Parity (P), time reversal (T), charge conjugation (C), shifted-parity ($P_s$, parity with a…

We compute moments of the isoscalar monopole response of N = Z closed-shell nuclei based on chiral nucleon-nucleon plus three-nucleon interactions. We employ the random phase approximation (RPA) and two ab initio many-body approaches, the…

A complex Monge-Amp\`ere equation for differential $(p,p)$-forms is introduced on compact K\"ahler manifolds. For any $1 \leq p < n$, we show the existence of smooth solutions unique up to adding constants. For $p=1$, this corresponds to…

In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian matrix in combination with CC…

In this paper the concept of Multirate Partial Differential Equations (MPDEs) is applied to obtain an efficient solution for nonlinear low-frequency electrical circuits with pulsed excitation. The MPDEs are solved by a Galerkin approach and…