相关论文: Exploring approximations to the GW self-energy ion…
We introduce a scheme to include many-body screening processes explicitly into a set of self-consistent equations for electronic structure calculations using the Gutzwiller approximation. The method is illustrated by the application to a…
The combination of two-dimensional materials into heterostructures offers new opportunities for the design of optoelectronic devices with tunable properties. However, computing electronic and optical properties of such systems using…
A powerful approach to solve the Coulombic quantum three-body problem is proposed. The approach is exponentially convergent and more efficient than the Hyperspherical Coordinate(HC) method and the Correlation Function Hyperspherical…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G0W0, through partial…
We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms.…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
We propose an alternative formulation of Many-Body Perturbation Theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, that leads to excellent…
The performance of many-body perturbation theory for calculating ground-state properties is investigated. We present fully numerical results for the electron gas in three and two dimensions in the framework of the GW approximation. The…
The many-body theory of interacting electrons poses an intrinsically difficult problem that requires simplifying assumptions. For the determination of electronic screening properties of the Coulomb interaction, the Random Phase…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
By extending the concept of Euler-angle rotations to more than three dimensions, we develop the systematics under rotations in higher-dimensional space for a novel set of hyperspherical harmonics. Applying this formalism, we determine all…
In compound semiconductors and insulators, the polar electron-phonon coupling diverges at long range, known as the Fr\"ohlich interaction. Modern first-principles electron-phonon calculations treat the Fr\"ohlich interaction in a…
The energy correction associated with the self-energy diagram is the leading (in magnitude) and fundamental (in significance) contribution to the Lamb shift in highly charged ions. Conventional approaches to this correction rely on…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
The GW approximation has been widely accepted as an ab initio tool for calculating defect levels with many-electron effect included. However, the GW simulation cost increases dramatically with the system size, and, unfortunately, large…
Group IB metal halides (CuX and AgX, X=Cl, Br and I) are widely used in optoelectronic devices and photochemical catalysis due to their appropriate optical and electronic properties. First-principles calculations have confronted…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…