Related papers: Optimal basis set for electronic structure calcula…
We obtain an effective parametrization of the bulk electronic structure of InP within the Tight Binding scheme. Using these parameters, we calculate the electronic structure of InP clusters with the size ranging upto 7.5 nm. The calculated…
The spatial resolution of direct-modulation Brillouin optical correlation-domain reflectometry is studied with respect to modulation amplitude and frequency. Results suggest that optimal resolution improvement is achieved by increasing…
We develop an algorithm for i) computing generalized regular $k$-point grids, ii) reducing the grids to their symmetrically distinct points, and iii) mapping the reduced grid points into the Brillouin zone. The algorithm exploits the…
Despite broad interest in self-organizing systems, there are few quantitative, experimentally-applicable criteria for self-organization. The existing criteria all give counter-intuitive results for important cases. In this Letter, we…
In order to provide a quantitatively accurate description of the band gap variation with sizes in various II-VI semiconductor nanocrystals, we make use of the recently reported tight-binding parametrization of the corresponding bulk…
In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures in such systems is highly challenging due to the…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
We use Pontryagin's minimum principle to optimize variational quantum algorithms. We show that for a fixed computation time, the optimal evolution has a bang-bang (square pulse) form, both for closed and open quantum systems with Markovian…
Nanostructures, like periodic arrays of scatters or low-index gratings, are used to improve the light outcoupling from organic light-emitting diodes (OLED). In order to optimize geometrical and material properties of such structures,…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
We employ quantum variational methods to investigate a single-site interacting fermion-boson system -- an example of a minimal supersymmetric model that can exhibit spontaneous supersymmetry breaking. Our study addresses the challenges…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
A general method is presented for estimating the uncertainty in hybrid models of gravitational waveforms from binary black-hole systems with arbitrary physical parameters, and thence the highest allowable initial orbital frequency for a…
In this paper we consider the topology optimization for a bipolar plate of a hydrogen electrolysis cell. We use the Borvall-Petersson model to describe the fluid flow and derive a criterion for a uniform flow distribution in the bipolar…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
The paper formalizes and extends the idea of local structure approximation for cellular automata originally proposed by Gutowitz et. al. We start with a review of the construction of a probability measure on the set of bi-infinite strings…
Brillouin light scattering (BLS) spectroscopy is an effective method for detecting spin waves in magnetic thin films and nanostructures. While it provides extensive insight into the properties of spin waves, BLS spectroscopy is impeded in…
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…