Related papers: Bridging single- and multireference domains for el…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
We extensively develop an algorithm of implementing the Hartree-Fock-Bogolyubov calculations, in which the Gaussian expansion method is employed. This algorithm is advantageous in describing the energy-dependent exponential and oscillatory…
A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…
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…
A systematic global investigation of pairing properties based on all available experimental data on pairing indicators has been performed for the first time in the framework of covariant density functional theory. It is based on separable…
We present a multi-reference configuration mixing scheme for describing ground and excited states, with well defined spin and space group symmetry quantum numbers, of the one-dimensional Hubbard model with nearest-neighbor hopping and…
Background: Extensions of single-reference (SR) energy-density-functionals (EDFs) to multi-reference (MR) applications involve using the generalized Wick theorem (GWT), which leads to singular energy kernels that cannot be properly…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
The compressibility of a two-dimensional electron system with spin in a spatially correlated random potential and a quantizing magnetic field is investigated. Electron-electron interaction is treated with the Hartree-Fock method. Numerical…
We report on the result of quantum Monte Carlo simulation of quasi-one-dimensional electron systems at 1/4-filling, considering organic superconductors such as TMTSF- and TMTTF-salts. We focus on the effect of dimensionality (interchain…
An exact-diagonalization technique on small clusters is used to study the dynamics of the one-dimensional symmetric Anderson lattice model. Our calculated excitation spectra reproduce key features expected for an infinite Kondo lattice such…
The common model to describe exciton-plasmon interaction phenomenologically is the coupled oscillator model. Originally developed for atomic systems rather than solid-state matter, this model treats both excitons and plasmons as single…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
We consider circular and elliptic quantum dots with parabolic external confinement, containing 0 - 22 electrons and with values of r_s in the range 0 < r_s < 3. We perform restricted and unrestricted Hartree-Fock calculations, and further…
We investigate theoretically the interplay of proximity effects due to the presence of a superconductor and normal ferromagnetic leads on the formation of the spintronic quadrupolar exchange field in a large-spin molecule. We show that the…
We apply the recently introduced Hubbard model approach to quantitatively describe the experimental charge stability diagram and tunnel coupling of silicon double quantum dot systems. The results calculated from both the generalized Hubbard…
In this work, we combine the many-body formulation of the internally contracted multireference coupled cluster (ic-MRCC) method with Evangelista's multireference formulation of the driven similarity renormalization group (DSRG). The DSRG…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
The Hund's-rule-exchange induced and coexisting spin-triplet paired and magnetic states are considered within the doubly degenerate Hubbard model with interband hybridization. The Hartree-Fock approximation combined with the…