Related papers: Predictive GW calculations using plane waves and p…
Parameterised models that predict the gravitational-wave (GW) signal from merging black holes are used to extract source properties from GW observations. The majority of research in this area has focused on developing methods capable of…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained from a Density Functional Theory (DFT)…
High accuracy calculations of atomic properties require using long basis sets. In particular, it is necessary to include large number of partial waves and estimate truncation corrections. The convergence in partial waves is known to be…
The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…
Whether or not the primordial gravitational wave (GW) produced during inflation is sufficiently strong to be observable, GWs are necessarily produced from the primordial curvature perturbations in the second order of perturbation. The…
We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded…
We use variational methods to calculate quasilocal energy quantum corrections. A comparison with the effective potential calculated at quadratic order is made by means of gaussian wave functionals. The method is a particular case of the…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
We analyse the accuracy of the approximate WKB quantization for the case of general one-dimensional quartic potential. In particular, we are interested in the validity of semiclassically predicted energy eigenvalues when approaching the…
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…
Room temperature ionic liquids play an important role in many technological applications and a detailed understanding of their frontier molecular orbitals is required to optimize interfacial barriers, reactivity and stability with respect…
A Projector Augmented Wave (PAW) atomic data file is needed to be generated for each element, and plays in the PAW method the role of the pseudopotential file for norm-conserving (NC) or ultra-soft (US) plane wave calculations. In this…
The T-matrix of the heavy quark-antiquark ($Q\bar{Q}$) pair interacting through a screened Cornell potential in the quark-gluon plasma (QGP) is computed without employing the partial wave expansion. This is compared with the results…
We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj is numerically stable and accurate…
Wave equations with energy-dependent potentials appear in many areas of physics, ranging from nuclear physics to black hole perturbation theory. In this work, we use the semi-classical WKB method to first revisit the computation of bound…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
We provide accurate projected augmented wave (PAW) datasets for rare-earth (RE) elements with some suggested Hubbard U values allowing efficient plane-wave calculations. Solid state tests of generated datasets were performed on rare-earth…
Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional…