相关论文: Hubbard-$U$ corrected Hamiltonians for non-self-co…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…
We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…
We investigate the static charge response for the Hubbard model. Using the Slave-Boson method in the saddle-point approximation we calculate the charge susceptibility. We find that RPA works quite well close to half-filling, breaking, of…
We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining both, empirical and first-principles methods, is performed…
The temporal finite volume induces significant effects in Monte Carlo simulations of systems in low dimensions, such as graphene, a 2-D hexagonal system known for its unique electronic properties and numerous potential applications. In this…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
We have derived the effective low energy Hamiltonian for Zn or Ni substituted high-T_c cuprates from microscopic three-band models consisting of the most relevant Cu or impurity 3d and O 2p orbitals. We find that both scattering potential…
We study effects of electron correlation on the transport through a small interacting system connected to reservoirs using an effective Hamiltonian which describes the free quasi-particles of a Fermi liquid. The effective Hamiltonian is…
The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a problem shown for most transition metal chalcogenides. This problem can be partially…
The ground-state correlation energy calculated in the random-phase approximation (RPA) is known to be identical to that calculated using a subset of terms appearing in coupled-cluster theory with double excitations. In particular, this…
A computational study of the electronic structure and magnetic properties of Gd-pnictides is reported. The calculations were performed using a full-potential linear muffin-tin orbital (LMTO) method within the so-called LSDA+U approach,…
We present and implement a self-consistent D$\Gamma$A approach for multi-orbital models and ab initio materials calculations. It is applied to the one-band Hubbard model at various interaction strengths with and without doping, to the…
The electric dipole transitions $\chi_{bJ}(1P)\to \gamma\Upsilon(1S)$ with $J=0,1,2$ and $h_{b}(1P)\to \gamma\eta_{b}(1S)$ are computed using the weak-coupling version of a low-energy effective field theory named potential non-relativistic…
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DLPNO-RPA achieves approximately 99.9%…
We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamiltonian provides compact TC wave functions in affordable…
We consider time-dependent perturbations which are relatively bounded with respect to the square root of an unperturbed Hamiltonian operator, and whose commutator with the latter is controlled by the full perturbed Hamiltonian. The…
We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO$_3$ using the constrained random-phase approximation (cRPA). While in many correlated materials, the formation of a Mott-insulating…
The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…
We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium…