Related papers: "Best" iterative coupled-cluster triples model: Mo…
Classical multi-scale methods involving two spatial scales face significant challenges when simulating heterogeneous structures with complicated three-scale spatial configurations. This study proposes an innovative higher-order three-scale…
A representation without explicit use of the isospin formalism is developed for the precise study of few-nucleon systems, and the advantages of the proposed approach are demonstrated. Using the example of three-nucleon systems with central…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
The recently published hyper-reduction method "Empirically Corrected Cluster Cubature" (E3C) is for the first time applied in three dimensions (here magnetostatics). The method is verified to give accurate results even for a small number of…
The continuum discretized coupled channels (CDCC) method is compared to the exact solution of the three-body Faddeev equations in momentum space. We present results for: i) elastic and breakup observables of d-12C at E_d=56 MeV, ii) elastic…
We reconsider the applicability of classical nucleation theory (CNT) to the calculation of the free energy of solid cluster formation in a liquid and its use to the evaluation of interface free energies from nucleation barriers. Using two…
The accurate determination of the preferred ${\rm Si}_{12}{\rm C}_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
Using a series of increasingly refined wavefunction methods able to tackle electronic excited states, namely ADC(2), CC2, CCSD, CCSDR(3) and CC3, we investigate the interplay between geometries and 0-0 energies. We show that, due to a…
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…
Using the ground-state energy of 16-O obtained with the realistic V_UCOM interaction as a test case, we present a comprehensive comparison of different configuration interaction (CI) and coupled-cluster (CC) methods, analyzing the intrinsic…
The antisymmetrized quasi-cluster model (AQCM) was proposed to describe {\alpha}-cluster and $jj$-coupling shell models on the same footing. In this model, the cluster-shell transition is characterized by two parameters; $R$ representing…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
For solving the discretized three-temperature energy linear systems, Xu et al. proposed a physical-variable based coarsening two-level iterative method (PCTL algorithm) in 2009 and verified its efficiency by numerical experiments in…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
We introduce a novel coupled-channels method for elastic three-body scattering in systems of identical bosonic alkali-metal atoms. The approach relies on the numerically exact two-body off-the-energy-shell transition matrix, constructed…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
District energy systems can not only reduce energy consumption but also set energy supply dispatching schemes according to demand. In this paper, the combined cooling heating and power economic emission dispatch (CCHPEED) model is…