Related papers: Ab initio calculations with the dynamical vertex a…
Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…
Historically, the GW approach was put forward by Hedin as the simplest approximation to the so-called Hedin equations. In Section 2, we will derive these Hedin equations from a Feynman-diagrammatical point of view. Section 3.1 shows how GW…
First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT…
We present a method for calculating ab initio interatomic forces which scales quadratically with the size of the system and provides a physically transparent representation of the force in terms of the spatial variation of the electronic…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
The analytic continuation of the GW self-energy from the imaginary to the real energy axis is a central difficulty for approaches exploiting the favourable properties of response functions at imaginary frequencies. Within a scheme merging…
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the…
High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combinatorially large variety of compositions and a complex…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
Warm dense matter (WDM) -- an exotic state of highly compressed matter -- has attracted high interest in recent years in astrophysics and for dense laboratory systems. At the same time, this state is extremely difficult to treat…
We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…
We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of…
The efficiency of the variational perturbation theory [Phys. Rev. C {\bf 62}, 045503 (2000)] formulated recently for many-particle systems is examined by calculating the ground state correlation energy of the 3D electron gas with the…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a…
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW…