Related papers: Efficient and Scalable Calculation of Complex Band…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
We attempt to give a holographic description of the microscopic theory of a BCS superconductor. Exploiting the analogy with chiral symmetry breaking in QCD we use the Sakai-Sugimoto model of two D8 branes in a D4 brane background with…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in…
We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
We investigate curvature effects on geometric parameters, energetics and electronic structure of zigzag nanotubes with fully optimized geometries from first-principle calculations. The calculated curvature energies, which are inversely…
In this paper, we propose a computational framework for the optimal design of broadband absorbing materials composed of plasmonic nanoparticle arrays. This design problem poses several key challenges: (1) the complex multi-particle…
This paper presents an accurate density computation approach for large dark matter simulations, based on a recently introduced phase-space tessellation technique and designed for massively parallel, heterogeneous cluster architectures. We…
The optical absorption spectrum of the carbon (4,2) nanotube is computed using an ab-initio many-body approach which takes into account excitonic effects. We develop a new method involving a local basis set which is symmetric with respect…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
This study presents a topology optimization scheme for realizing a bound state in the continuum along an open acoustic waveguide comprising a periodic array of elastic materials. First, we formulate the periodic problem as a system of…
We fully implement the Aversa and Sipe sum-over-states formulism and make a full ab initio band structure analysis of interband and intraband contributions for the third-order nonlinear optical susceptibilities of bulk silicon. The band…
Nanowires with a GaSb core and an InAs shell (and the inverted structure) are interesting for studies of electron-hole hybridization and interaction effects due to the bulk broken band-gap alignment at the material interface. We have used…
In this paper, we provide a systematic approach for assessing and comparing the computational complexity of neural network layers in digital signal processing. We provide and link four software-to-hardware complexity measures, defining how…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
The electronic structure of finite-length armchair carbon nanotubes has been studied using several ab-initio and semi-empirical quantum computational techniques. The additional confinement of the electrons along the tube axis leads to the…
Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency.…
A set of theoretical results [1-10] is reviewed, which concern calculations of energy spectra, density of energy levels, spin polarization, transport and optical properties (infrared absorption, luminescence) of semiconductor quantum dots…
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…