Related papers: Local Self-Energy Approach For Electronic Structur…
We derive a general form of eigenvalue self-consistency for $GW_{0}$ in the time domain and use it to obtain a simplified postprocessing eigenvalue self-consistency, which we label $\bar{\Delta}GW_{0}$. The method costs the same as a…
Self-energy corrections to the energy levels of bound electrons are calculated in the framework of path integrals. We arrive at the full fermion propagator, using methods of functional integrals, in the form of Schwinger-Dyson equation…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
We present an exact calculation of the single-electron energies and wave-functions for any bound state in a realistic Si-SiO2 spherical quantum dot, including the material dependence of the electron effective mass. The influence of dot…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
Two self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle…
State-specific approximations can provide an accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of…
We present the method of the self-consistent calculation of thermodynamical and correlation functions. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
A novel low complexity method to perform self-consistent electronic-structure calculations using the Kohn-Sham formalism of density functional theory is presented. Localization constraints are neither imposed nor required thereby allowing…
We present a method to calculate the electronic charge density of periodic solids in the GW approximation, using the space-time method. We investigate for the examples of silicon and germanium to what extent the GW approximation is…
The family of Green's function methods based on the $GW$ approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems combined with its cost-effectiveness. Despite this,…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
We present two new developments for computing excited state energies within the $GW$ approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic while…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…