Related papers: Ab initio calculations with the dynamical vertex a…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
The electric interaction between two nearby evolving electrons triggers the correlation between their waves and governs the operation of logical devices called Coulomb entanglers. Of technological interest in the presence of magnetic fields…
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…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
In many-body perturbation theory (MBPT) the self-energy \Sigma=iGW\Gamma plays the key role since it contains all the many body effects of the system. The exact self-energy is not known; as first approximation one can set the vertex…
We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the Molecular Dynamics…
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…
We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…
We give the first subquadratic-time approximation schemes for dynamic time warping (DTW) and edit distance (ED) of several natural families of point sequences in $\mathbb{R}^d$, for any fixed $d \ge 1$. In particular, our algorithms compute…
In this paper there is presented method for ab initio calculation of the phonon spectra. The method is based upon a direct calculation of the dynamical matrix via second derivatives of the total energy. The pseudopotential technique in…
Approximations are commonly employed in realistic applications of scientific Bayesian inference, often due to convenience if not necessity. In the field of gravitational-wave (GW) data analysis, fast-to-evaluate but approximate waveform…
Strongly correlated materials are profoundly affected by the repulsive electron-electron interaction. This stands in contrast to many commonly used materials such as silicon and aluminum, whose properties are comparatively unaffected by the…
Dynamical screening is a key property of charged many-particle systems. Its theoretical description is based on the $GW$ approximation that is extensively applied for ground-state and equilibrium situations but also for systems driven out…
We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the…
Using the weak field approximation, we can express the theory of general relativity in a Maxwell-type structure comparable to electromagnetism. We find that every electromagnetic field is coupled to a gravitoelectric and gravitomagnetic…
We present a novel approximation scheme for the treatment of strongly correlated electrons in arbitrary crystal lattices. The approach extends the well-known dynamical mean field theory to include nonlocal two-site correlations of arbitrary…
We present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactions between these nanostructures and a non metallic surface…