相关论文: Cluster Dynamical Mean-field calculations for TiOC…

We adopted the time-dependent density functional theory (TDDFT) within the linear augmented Slater-type orbitals (LASTO) basis and the cluster averaging method to compute the {\color{red}excitation} spectra of III-V ternary alloys with…

It is well-known experimentally that the positively-charged muon and the muonium atom may bind to molecules and solids, and through muon$'$s magnetic interaction with unpaired electrons, valuable information on the local environment…

Early growth of density fluctuations of nuclear matter in spinodal region is investigated employing the stochastic mean-field approach. In contrast to the earlier treatments in which only collective modes were included in the calculations,…

Periodic and cluster density-functional theory (DFT) calculations, including DFT+U and hybrid functionals, are applied to study magnetostructural correlations in spin-1/2 frustrated chain compounds CuX2: CuCl2, CuBr2, and a fictitious chain…

Recent photoabsorption measurements have revealed a rich fine structure in the collective charge-density excitation spectrum of few-electron quantum dots in the presence of magnetic fields. We have performed systematic computational studies…

We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…

Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…

The extended dynamical mean field theory has played an important role in the study of quantum phase transitions in heavy fermion systems. In order to incorporate the physics of unconventional superconductivity, we develop a cluster version…

The periodized cluster dynamical mean-field theory (PCDMFT) combined with exact diagonalization as impurity solver has been applied to the half-filled standard Hubbard model on the honeycomb lattice. A correlated Dirac semimetal is found…

Infrared spectroscopy (IR) and quantum chemistry calculations, based on density functional theory (DFT) were used to study the structure and the molecular interactions in the nematic (N) and twist-bend (NTB) phases of thioether-linked…

Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…

Dynamical mean-field theory (DMFT) is one of the most standard theoretical frameworks for addressing strongly correlated electron systems. Meanwhile, the concept of holography, developed in the field of quantum gravity, provides an…

Doped and undoped manganites are modeled by the coupling between itinerant $e_g$ electrons and static $t_{2g}$ spins, the Jahn-Teller and breathing phonon modes, and the Coulomb interaction. We provide for a careful estimate of all…

The objective of this paper is to help shedding some light on the nature and the properties of the cold structures formed via thermal instability in the magnetized atomic interstellar medium. To this end, we searched for clumps formed in…

We present first-principles frozen-phonon calculations for the three Raman-active $A_g$ modes in the spin-1/2 layered TiOCl system within two different well-known approaches: the local density approximation (LDA) and the so-called LDA+U…

We report an analysis of the effects of magnetic field on a quasi-one-dimensional band of interacting electrons with a transverse dimerizing potential. One-particle problem in bond-antibond representation is solved exactly. The resulting…

The previously proposed ansatz for density cumulant theory that combines orbital-optimization and a parameterization of the 2-electron reduced density matrix cumulant in terms of unitary coupled cluster amplitudes (OUDCT) is carefully…

The mean field approximation is used to investigate the general features of the dynamics of a two-level atom in a ferromagnetic lattice close to the Curie temperature. Various analytical and numerical results are obtained. We first…

A tight binding parametrization of local spin density functional band theory is combined with a dynamical mean field treatment of correlations to obtain a theory of the magnetic transition temperature, optical conductivity and T=0 spinwave…

We conducted isothermal MHD simulations with self-gravity to investigate the properties of dense cores in cluster-forming clumps. Two different setups were explored: a single rotating clump and colliding clumps. We focused on determining…