Related papers: Bridging single- and multireference domains for el…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…
The role of hexadecapole correlations in the lowest superdeformed band of $^{194}$Hg is studied by self consistent mean field methods. The generator coordinate method with particle number projection has been applied using Hartree-Fock wave…
It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
The relation between the quark-gluon description of QCD and the hadronic picture is studied up to order alpha_s. The analysis of the spin-1 correlators is developed within the large NC framework. Both representations are shown to be…
In many cases, the relativistic spin-orbit (SO) interaction is regarded to be small and can be treated using perturbation theory. The major obstacle on this route comes from the fact that the SO interaction can also polarize the electron…
We study a one-dimensional electron liquid embedded in a 2D antiferromagnetic insulator, and coupled to it via a weak antiferromagnetic spin exchange interaction. We argue that this model may qualitatively capture the physics of a single…
Two-color spin-noise spectroscopy of interacting electron spins in singly charged semiconductor quantum dots provides information on the inter quantum dot interactions. We investigate the spin cross-correlation function in a quantum dot…
In two remarkable recent papers, hep-th/0610248 and hep-th/0610251, the complete planar perturbative expansion was proposed for the universal function of the coupling, f(g), appearing in the dimensions of high-spin operators of the N=4 SYM…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
Long-ranged coherent qubit coupling is a missing function block for scaling up spin qubit based quantum computing solutions. Spin-coherent conveyor-mode electron-shuttling could enable spin quantum-chips with scalable and sparse…
Coupled cluster theory with a Kohn-Sham reference (KS-CC) can dramatically outperform its Hartree-Fock counterpart for strongly correlated systems, but the origin of these improvements has remained unclear. Here we demonstrate that these…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We use excited-state quantum chemistry techniques to investigate the intraband absorption of doped semiconductor nanoparticles as a function of doping density, nanoparticle radius, and material properties. The excess electrons are modeled…
Spin noise spectroscopy has developed into a very powerful tool to access the electron spin dynamics. While the spin-noise power spectrum in an ensemble of quantum dots in a magnetic field is essentially understood, we argue that the…
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA)…
In the framework of the many-electron s-d exchange model and Hubbard model, self-consistent equations are derived for the one-particle retarded Green's function in the many-electron Hubbard X-operator representation. We analyze the general…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
The single-centre convergent close-coupling approach to ion-atom collisions has been extended to model collisions involving arbitrary multi-electron atoms and partially stripped ions. This is accomplished by generating a set of target…