Related papers: Efficient and Scalable Calculation of Complex Band…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
We use the Surface Green Function Matching (SGFM) method and a tight-binding hamiltonian to calculate the (100)-surface electronic band structure and local density of states of the series of Cu-based A^{I}B^{III}C2^{VI} chalcopyrites . We…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
A new group-theory method to relate a spectrum of carbon nanotubes with that of a graphene monolayer is elaborated. The spectrum reconstruction is performed using a virtual intermediate planar periodic structure. Selected irreducible…
We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM…
A new method to study nuclear physics via holographic QCD is proposed. Multiple baryons in the Sakai-Sugimoto background are described by a matrix model which is a low energy effective theory of D-branes of the baryon vertices. We study the…
Resonance phenomena are central to many quantum systems, where resonant states are typically characterized by pole singularities of the S-matrix. In this work, we employ the complex scaling method (CSM) in conjunction with exact WKB…
We report an order-N approach to compute the Kubo Hall conductivity for disorderd two-dimensional systems reaching tens of millions of orbitals, and realistic values of the applied external magnetic fields (as low as a few Tesla). A…
The accurate prediction of tandem mass spectra from molecular structures has the potential to unlock new metabolomic discoveries by augmenting the community's libraries of experimental reference standards. Cheminformatic spectrum prediction…
Quantum information systems are on a path to vastly exceed the complexity of any classical device. The number of entangled qubits in quantum devices is rapidly increasing and the information required to fully describe these systems scales…
Staircase codes (SCCs) are typically decoded using iterative bounded-distance decoding (BDD) and hard decisions. In this paper, a novel decoding algorithm is proposed, which partially uses soft information from the channel. The proposed…
Perfect Space-Time Block Codes (PSTBCs) achieve full diversity, full rate, nonvanishing constant minimum determinant, uniform average transmitted energy per antenna, and good shaping. However, the high decoding complexity is a critical…
Electronic band structure (BS) and crystal structure are the two complementary identifiers of solid state materials. While convenient instruments and reconstruction algorithms have made large, empirical, crystal structure databases…
We develop a Vector Quantized Spectral Clustering (VQSC) algorithm that is a combination of Spectral Clustering (SC) and Vector Quantization (VQ) sampling for grouping Soybean genomes. The inspiration here is to use SC for its accuracy and…
X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information from the measured spectrum is challenging without high-quality…
We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most important part of the method is the multigrid…
The article is devoted to the discussion of the high-throughput approach to band structures calculations. We present scientific and computational challenges as well as solutions relying on the developed framework (Automatic Flow,…