Related papers: Basis set convergence of post-CCSD contributions t…
Semiconductor nanoplatelets present reduced Auger recombination, giving rise to enhanced multiexciton emission. This virtue makes them good candidates to investigate higher-order carrier dynamics, allowing to extract important excitonic…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
We consider the rank-reduced coupled-cluster theory with single and double excitations (RR-CCSD) introduced recently [Parrish \emph{et al.}, J. Chem. Phys. {\bf 150}, 164118 (2019)]. The main feature of this method is the decomposed form of…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
Benchmark calculations on noncovalent interactions typically exclude correlation effects beyond valence CCSD(T) owing to their steep computational cost scaling. In this work, we consider their importance for water clusters, specifically,…
We employ \textit{ab initio} methods of quantum chemistry to investigate spin-1/2 fermions interacting via a two-body contact potential in a one-dimensional harmonic trap. The convergence of the total energy with the size of the…
This study focus on the correlation between entrance channel properties and incomplete fusion reaction. The dynamics of heavy-ion fusion reactions involved in the interaction of 12C and 16O with 169Tm and 75As targets were examined at…
We perform coupled-cluster calculations for the doubly magic nuclei 4He, 16O, 40Ca and 48Ca, for neutron-rich isotopes of oxygen and fluorine, and employ "bare" and secondary renormalized nucleon-nucleon interactions. For the…
Collective excitations of rotating dusty plasma are analyzed under the quasi localized charge approximation (QLCA) framework for strongly coupled systems by explicitly accounting for the dust rotation in the analysis. Considering the firm…
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approximations made, in terms of atomic basis sets and perturbation…
The exploration of the root structure of coupled cluster equations holds both foundational and practical significance for computational quantum chemistry. This study provides insight into the intricate root structures of these non-linear…
The quantum excitations in glasses have long presented a set of puzzles for condensed matter physicists. A common view is that they are largely disordered analogs of elementary excitations in crystals, supplemented by two level systems…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)/aug-cc-pVTZ-F12, and a (T) correction from conventional…
Since in coupled-cluster (CC) theory ground-state and excitation energies are eigenvalues of a non-Hermitian matrix, these energies can in principle take on complex values. In this paper we discuss the appearance of complex energy values in…
We show that the entanglement entropy of single quasiparticle excitations of one dimensional systems exceeds the ground state entanglement entropy for log(2), if the correlation length of the system is finite. For quadratic fermion systems…
Two- and three-body correlations in partially filled degenerate fermion shells are studied numerically for various interactions between the particles. Three distinct correlation regimes are defined, depending on the short-range behavior of…
Topological quasiparticles, arising when the chemical potential is near the band crossing, are pivotal for the development of next-generation quantum devices. They are expected to exist in half-Heusler correlated topological semimetals.…
We calculate thermodynamic properties of soft-core lattice bosons with on-site $n$-body interactions using up to twelfth and tenth order strong coupling expansion in one and two dimensional cubic lattices at zero temperature. Using linked…