Related papers: Bridging single- and multireference domains for el…
Exciton binding energy and electron-hole recombination probability are presented as the two important metrics for investigating effect of dot size on electron-hole interaction in CdSe quantum dots. Direct computation of electron-hole…
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham reference (KS-CC methodology) might…
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…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems, it usually fails in the presence of static or strong correlation. This failure is…
The on-top pair density [$\Pi(\mathrm{\mathbf{r}})$] is a local quantum-chemical property that reflects the probability of two electrons of any spin to occupy the same position in space. Being the simplest quantity related to the…
A necessary condition for superconductivity (SC) driven by electron correlations is that electron-electron (e-e) interactions enhance superconducting pair-pair correlations, relative to the noninteracting limit. We report high-precision…
We demonstrate the stability of a spin-triplet paired s-wave (with an admixture of extended s-wave) state for the case of purely repulsive interactions in a degenerate two-band Hubbard model. We further show that near half-filling the…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examine Lindgren's normal-ordered exponential ansatz to correlate…
The consistency relations in large scale structure relate the lower-order correlation functions with their higher-order counterparts. They are direct outcome of the underlying symmetries of a dynamical system and can be tested using data…
A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory…
We show that the spin-and-space unrestricted Hartree-Fock method, in conjunction with the companion step of the restoration of spin and space symmetries via Projection Techniques (when such symmetries are broken), is able to describe the…
Interplay of electron correlation and randomness is studied by using the Anderson-Hubbard model within the Hartree-Fock approximation. Under the coexistence of short-range interaction and diagonal disorder, we obtain the ground-state phase…
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the…
The recent quantum information boom has effected a resurgence of interest in unitary coupled cluster (UCC) theory. Our group's interest in local energy landscapes of unitary ans\"atze prompted us to investigate the classical approach of…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…
We study the influence of spin-orbit interactions on quasiparticle dispersions in two-dimensional electron and heavy-hole liquids in III-V semiconductors. To obtain closed-form analytical results, we restrict ourselves to spin-orbit…
We study the description of single-species and isovector pairing correlations in the framework of the projected-BCS (PBCS) and the Quartet Condensation Model (QCM) from a particle-hole perspective and we introduce the representation of the…