Related papers: Multi-valley envelope function equations and effec…
We study frequency domain electromagnetic scattering at a bounded, penetrable, and inhomogeneous obstacle $ \Omega \subset \mathbb{R}^3 $. From the Stratton-Chu integral representation, we derive a new representation formula when constant…
A new class of analytic and parameter-free, strongly correlated wave functions of simple functional form is derived for few electrons in two-dimensional quantum dots under high magnetic fields. These wave functions are constructed through…
We outline a numerical procedure to incorporate the crystal symmetries in the Helmholtz Fermi-surface harmonics basis set, which are the solutions of the Helmholtz equation defined on the Fermi surface. This improvement allows for an…
The third-order non-linearity of silicon gives rise to a spontaneous four-wave mixing process in which correlated photon pairs are generated. Sources based on this effect can be used for quantum computation and cryptography, and can in…
We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…
We study the extent to which Milne-Eddington inversions are able to retrieve and characterize the magnetic landscape of the solar poles from observations by the spectropolarimeter onboard Hinode. In particular, we evaluate whether a…
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. {\bf 136}, 224109 (2012)]. As illustrated, a convenient…
Probing and controlling the valley degree of freedom in graphene systems by transport measurements has been a major challenge to fully exploit the unique properties of this two-dimensional material. In this theoretical work, we show that…
We derive a pseudopotential in two dimensions (2D) with the presence of a 2D Rashba spin-orbit-coupling (SOC), following the same spirit of frame transformation in {[}Phys. Rev. A 95, 020702(R) (2017){]}. The frame transformation correctly…
We demonstrate simultaneous quantisation of conduction band (CB) and valence band (VB) states in silicon using ultra-shallow, high density, phosphorus doping profiles (so-called Si:P $\delta$-layers). We show that, in addition to the well…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
We present a rigorous derivation of a real space Full-Potential Multiple-Scattering-Theory (FP-MST), valid both for continuum and bound states, that is free from the drawbacks that up to now have impaired its development, in particular the…
A finite element program is presented to simulate the process of packing and coiling elastic wires in two- and three-dimensional confining cavities. The wire is represented by third order beam elements and embedded into a corotational…
A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…
This work reports an ESR study of low energy, low fluence phosphorus ion implantation into silicon in order to observe the activation of phosphorus donors placed in close proximity to the Si-SiO2 interface. Electrical measurements, which…
We derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible rings polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations,…
The classical Drude model provides an accurate description of the plasma resonance of three-dimensional materials, but only partially explains two-dimensional systems where quantum mechanical effects dominate such as P:$\delta$-layers -…
The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation which does not depend on the chain rule for…
We present a comprehensive numerical investigation into the radio frequency (RF) field behavior within miniaturized all-glass and hybrid vapor cell geometries designed for Rydberg atom-based electrometry. Using full-vector finite element…