相关论文: Benchmarking the accuracy of seniority-zero wavefu…
The fully retarded dispersion interaction between an atom and a cluster or between two clusters is calculated. Results obtained with two different methods are compared. One is to consider a cluster as a collection of many atoms and evaluate…
Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-correlation functionals in the rungs of the Jacob's ladder of…
Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem,…
Based on primitive model computer simulations with explicit microions, we calculate the effective interactions in a binary mixture of charged colloids with species $A$ and $B$ for different size and charge ratios. An optimal pairwise…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
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…
We have developed the mode matching technique that is based on the using the eigenmodes of circular cavities and the eigenwaves of circular waveguides as the basic functions for calculation the properties of nonuniform disc-loaded…
Recently developed pair coupled cluster doubles (pCCD) theory successfully reproduces doubly occupied configuration interaction (DOCI) with mean field cost. However, the projective nature of pCCD makes the method non-variational and thus…
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…
Recent investigations have highlighted the failure of a sum of $R^{-6}$ terms to represent the dispersion interaction in parallel metallic, anisotropic, linear or planar nanostructures [J. F. Dobson, A. White, and A. Rubio, Phys. Rev. Lett.…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
We propose a numerical method which embeds the variational non-Gaussian wavefunction approach within exact diagonalization, allowing for efficient treatment of correlated systems with both electron-electron and electron-phonon interactions.…
We study a system of penetrable bosons on a line, focusing on the high-density/weak-interaction regime, where the ground state is, to a good approximation, a condensate. Under compression, the system clusterizes at zero temperature, i.e.,…
Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propose a simple scaling procedure to compute accurate interaction…
The NEXT Generation Health study investigates the dating violence of adolescents using a survey questionnaire. Each student is asked to affirm or deny multiple instances of violence in his/her dating relationship. There is, however,…
We compute the electric dipole polarizability of 48Ca with an increased precision by including more correlations than in previous studies. Employing the coupled-cluster method we go beyond singles and doubles excitations and include…
A recent study by Panchagnula et al. [J. Chem. Phys. 161, 054308 (2024)] illustrated the non-concordance of a variety of electronic structure methods at describing the symmetric double-well potential expected along the anisotropic direction…
The phase transition of the one-dimensional, diffusive pair contact process (PCPD) is investigated by N cluster mean-field approximations and high precision simulations. The N=3,4 cluster approximations exhibit smooth transition line to…
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…