相关论文: Actinide chemistry using singlet-paired coupled cl…

Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at…

We present a numerical study of an SU(3) gauged 2D model for adjoint scalar fields, defined by dimensional reduction of pure gauge QCD in (2+1)D at high temperature. In the symmetric phase of its global Z_2 symmetry, two colourless…

We consider the clustering of Lennard-Jones particles by using an energetic connectivity criterion proposed long ago by T.L. Hill [J. Chem. Phys. 32, 617 (1955)] for the bond between pairs of particles. The criterion establishes that two…

The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)$_n$Ca$^{2+}$ (n=1--29) cluster ions and of neutral stoichiometric (MgO)$_n$ and (CaO)$_n$ (n=3,6,9,12,15,18) clusters are studied through {\em ab initio}…

Chemical functionalization of carbon nanodots (CNDs) offers a valuable opportunity to tailor multifunctionality in these nanocarbons, by engineering the composition of their molecular surface. Therefore, it is important to elucidate the…

Using a minimal model based on the continuum theory of a 2D hard-core/square-shoulder ensemble, we reinterpret the main features of cluster mesophases formed by colloids with soft concave repulsive interactions. We rederive the lattice…

Using a recently developed method combining a nonspherical self-interaction corrected LDA+$U$ scheme and an on-site multi-body Hamiltonian [Phys.\ Rev.\ B 83, 085106 (2011)], we calculate the crystal field parameters and crystal field (CF)…

The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…

Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate electronic states arising from partially occupied 5f and 6d shells. Conventional…

We investigate the numerical stability of time-dependent coupled-cluster theory for many-electron dynamics in intense laser pulses, comparing two coupled-cluster formulations with full configuration interaction theory. Our numerical…

Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…

This paper proposes a new paradigm and computational framework for identification of correspondences between sub-structures of distinct composite systems. For this, we define and investigate a variant of traditional data clustering, termed…

Non-aligning self-propelled particles with purely repulsive excluded volume interactions undergo athermal motility-induced phase separation into a dilute gas and a dense cluster phase. Here, we use enhanced sampling computational methods…

We present a linear-response formulation of density cumulant theory (DCT) that provides a balanced and accurate description of many electronic states simultaneously. In the original DCT formulation, only information about a single…

Ion clustering has been proposed as a mechanism leading to the peculiar 'anomalous underscreening' phenomenon seen for electrostatic interactions between charge surfaces immersed in concentrated electrolytes. These interactions have been…

The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that include the perturbative corrections are more…

Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…

We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a non-perturbative description of cavity-induced effects…

We propose a method based on cluster expansion to study the low activity/high temperature phase of a continuous particle system confined in a finite volume, interacting through a stable and finite range pair potential with negative minimum…

We investigate adding two sterile neutrinos to resolve the apparent tension existing between short-baseline neutrino oscillation results and CPT-conserving, four-neutrino oscillation models. For both (3+1) and (3+2) models, the level of…