Related papers: Exchange-correlation potentials for multi-orbital …
Solving the fundamental and optical gap problems, which yield information about charged and neutral excitations in electronic systems, is one of the biggest challenge in density-functional theory (DFT). Despite their intrinsic difference,…
In the description of the interaction between electrons beyond the classical Hartree picture, bare exchange often yields a leading contribution. Here we discuss its effect on optical spectra of solids, comparing three different frameworks:…
The Nambu-Gorkov generalized Hartree-Fock theory of superconductivity is further generalized to treat simultaneously two kinds of correlations: the correlations that lead to superconductivity, as well as the correlations that produce the…
The study of warm dense matter, widely existing in nature and laboratories, is challenging due to the interplay of quantum and classical fluctuations. We develop a variational diagrammatic Monte Carlo method and determine the…
The universal quantum computation is obtained when there exists asymmetric anisotropic exchange between electron spins in coupled semiconductor quantum dots. The asymmetric Heisenberg model can be transformed into the isotropic model…
Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (QMC) calculations to obtain benchmark QMC-KS potentials for a…
The exciton-exciton interaction is investigated for quasi-two-dimensional quantum structures. A bosonization scheme is applied including the full spin structure. For generating the effective interaction potentials, the Hartree-Fock and…
The role of exchange-correlation effects in non-equilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using self-consistent many-body perturbation theory (second Born…
Double-exchange model in infinite dimension is studied as the strong Hund's coupling limit $J\to\infty$ of the Kondo lattice model. Several quantities such as Green's function and the d.c.\ conductivity are calculated in analytical forms.…
A large class of correlated quantum materials feature strong Hund's coupling. Yet cold-atom quantum simulators have so far focused primarily on single-orbital Fermi-Hubbard systems near a Mott insulator. Here we show that repulsively…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
Bound electron-hole pairs in semiconductors known as excitons are the subject of intense research due to their potential for optoelectronic devices and applications, especially in the realm of two-dimensional materials. While the properties…
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
We describe a method for calculating the exchange and correlation (XC) contributions to the total energy, effective potential, and stress tensor in the generalized gradient approximation. We avoid using the analytical expressions for the…
Predictivity of the Kohn-Sham approach to dynamical problems, when regarded as an initial value problem in a time-dependent density functional framework, is analysed for a class of models for which the argument devised in the work of Maitra…
We calculate the dynamic effective electron-electron interaction potential for a low density disordered two-dimensional electron gas. The disordered response function is used to calculate the effective potential where the scattering rate is…
We examine the performance of our recently developed LFAs-PBE exchange-correlation (XC) potential [C.-R. Pan, P.-T. Fang, and J.-D. Chai, Phys. Rev. A, 2013, 87, 052510] for the high-order harmonic generation (HHG) spectra and related…
The density-matrix renormalization group method is used to study the ground state of the two-chain zigzag-bond Hubbard model at quarter filling. We show that, with a proper choice of the signs of hopping integrals, the ring exchange…
We compute the ground state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a non-relativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…