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Mixing single and triple fermions an exact killing operator of the Coupled Cluster Doubles (CCD) wave function with good symmetry was found in \cite{Tohy13}. Using these operators with the equation of motion (EOM) method the so-called…

We present a method to integrate predictions from a theoretical model of a reaction with three bodies in the final state over the region of phase space covered by a given experiment. The method takes into account the true experimental…

We developed a novel pathway to highly efficiently synthesize the [60]Fullerene (C$_{60}$)-Cyclodextrin (CD) complex, which is termed as solvent-induced reversible recognition. Three kinds of typical complexes, namely,…

This article continues the research initiated in [17]. We derive explicit formulae for the leading order profiles of eleven types of stationary solutions to a one-dimensional two-layer thin-film liquid model considered with an…

In this study, the multiple solutions of Nonlinear Coupled Constitutive Relation (NCCR) model are firstly observed and a way for identifying the physical solution is proposed. The NCCR model proposed by Myong is constructed from the…

A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, which represents an attractive multireference electronic…

A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…

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…

An implementation of the coupled-cluster single- and double excitations (CCSD) method on two-dimensional quantum dots is presented. Advantages and limitations are studied through comparison with other high accuracy approaches for two to…

To model the propagation of large water waves and associated loads applied to offshore structures, scientists and engineers have a need of fast and accurate models. A wide range of models have been developped in order to predict wave-fields…

The double electron attachment (DEA) and double ionization potential (DIP) equation-of-motion coupled-cluster (EOMCC) methods including up to 4-particle-2-hole (4$p$-2$h$) and 4-hole-2-particle (4$h$-2$p$) excitations on top of…

This paper deals with investigating numerical methods for solving coupled system of nonlinear parabolic problems. We utilize block monotone iterative methods based on Jacobi and Gauss--Seidel methods to solve difference schemes which…

We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These…

Ground states and dynamical properties of dipolar Bose-Einstein condensate are analyzed based on the Gross-Pitaevskii-Poisson system (GPPS) and its dimension reduction models under anisotropic confining potential. We begin with the…

We introduce a new type of models for two-component systems in one dimension subject to exact solutions by Bethe ansatz, where the interspecies interactions are tunable via Feshbach resonant interactions. The applicability of Bethe ansatz…

We study non-BPS black hole solutions to ungauged supergravity with 8 supercharges coupled to vector multiplets in four and five dimensions. We identify a large class of five dimensional non-BPS solutions, which we call "almost BPS", that…

We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupled-cluster equations for closed-shell and one-valence atoms and ions. The parallelization is implemented through the use of message passing…

Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…

The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with 4-hole--2-particle (4$h$-2$p$) excitations on top of the CC with singles, doubles, and triples calculation, abbreviated as…

In the context of modeling of cell signaling pathways, a relevant step is finding steady-state solutions for ODE systems that describe the kinetics of a set of chemical reactions, especially sets composed of zero, first, and second-order…