相关论文: Core-valence correlations for atoms with open shel…
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…
To facilitate the relativistic heavy-ion calculations based on transport equations, the binary collisions involving a $\Delta$ resonance in either the entrance channel or the exit channel are investigated within a Hamiltonian formulation of…
A strong effort will be dedicated in the coming years to extend the reach of ab initio nuclear-structure calculations to heavy doubly open-shell nuclei. In order to do so, the most efficient strategies to incorporate dominant many-body…
State-of-the-art ab initio techniques have been applied to compute the potential energy surface for the lithium atom interacting with the lithium hydride molecule in the Born-Oppenheimer approximation. The interaction potential was obtained…
A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inclusion of the environment-dependent interactions and…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
We introduce a novel three-body correlation factor that is designed to vanish in the core region around each nucleus and approach a universal two-body correlation factor for valence electrons. The Transcorrelated Hamiltonian is used to…
Mathematical descriptions of the interplay between strong electron correlations and lattice degrees of freedom are of enormous importance in the development of new devices based on metal oxides such as VO$_{2}$ and the Cuprate…
We study the performance of self-consistent mean-field and beyond-mean-field approximations in shell-model valence spaces. In particular, Hartree-Fock-Bogolyubov, particle-number variation after projection and projected generator coordinate…
Recalling that the rotating wave approximation (RWA) is only valid in the weak coupling regimes, the purpose of this paper is to study the Hamiltonian dynamics describing the full quantum mechanical approach of the interaction between…
We propose to use the eigenfunctions of a one-electron model Hamiltonian to perform electron-nucleus mean field configuration interaction (EN-MFCI) calculations. The potential energy of our model Hamiltonian corresponds to the Coulomb…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
It is shown that when higher-shell admixtures are included for systems with two valence particles or holes, there are effects which are quite different from those for one-valence-nucleon systems. For example, for nuclei with one valence…
We use photoluminescence spectroscopy of ''bright'' and ''dark'' exciton states in single InP/GaInP quantum dots to measure hyperfine interaction of the valence band hole with nuclear spins polarized along the sample growth axis. The ratio…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
We describe a procedure for mapping a self-consistent mean-field theory (also known as density functional theory) into a shell model Hamiltonian that includes quadrupole-quadrupole and monopole pairing interactions in a truncated space. We…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
General expressions for the electron- and hole-acoustical-phonon deformation potential Hamiltonian (H_{E-DP}) are derived for the case of Ge/Si and Si/Ge core/shell nanowire structures (NWs) with circular cross section. Based on the…