Related papers: Efficient and Scalable Calculation of Complex Band…
The transfer-matrix methodology is used to solve linear systems of differential equations, such as those that arise when solving Schr\"odinger's equation, in situations where the solutions of interest are in the continuous part of the…
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…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
We present a method for calculating large numbers of power spectra C_l and P(k) that accelerates CMBfast by a factor around 10^3 without appreciable loss of accuracy, then apply it to constrain 11 cosmological parameters from current Cosmic…
A first principles many-body approach is employed to calculate the band structure and optical response of nanometer sized ribbons of SiC. Many-body effects are incorporated using the GW approximation, and excitonic effects are included…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
Cross-section data unavailability for non-water materials in track structure simulation software necessitates nanodosimetric quantity transformation from water to other materials. Cluster dose calculation transformation initially employed…
Quantum machine learning algorithms, the extensions of machine learning to quantum regimes, are believed to be more powerful as they leverage the power of quantum properties. Quantum machine learning methods have been employed to solve…
The recent advances in nanowire (NW) growth technology have made possible the growth of more complex structures such as core-multi-shell (CMS) NWs. We propose the approach for calculation of electron subbands in cylindrical CMS NWs within…
Semiconductor-superconductor heterostructures represent a promising platform for the detection of Majorana zero modes and subsequently the processing of quantum information using their exotic non-Abelian statistics. Theoretical modeling of…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in…
Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…
Carbon atoms are counted at near atomic-level precision using a scanning transmission electron microscope calibrated by carbon nanocluster mass standards. A linear calibration curve governs the working zone from a few carbon atoms up to…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
Localized representation of the Kohn-Sham subspace plays an important role in quantum chemistry and materials science. The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
We propose a many-body method for band-structure calculations in strongly correlated electron systems and apply it to NiO. The method may be viewed as a translationally invariant version of the cluster method of Fujimori and Minami. Thereby…