Related papers: Self-consistent supercell approach to alloys with …
Electronic band structures underlie the physical properties of crystalline materials, their geometrical exploration renovates the conventional cognition and brings about novel applications. Inspired by geometry phases, we introduce a…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…
This work introduces a reduced-order model for plate structures with periodic micro-structures by coupling self-consistent clustering analysis (SCA) with the Lippmann-Schwinger equation, enabling rapid multiscale homogenisation of…
Relativistic mean field theory is formulated with the Green's function method in coordinate space to investigate the single-particle bound states and resonant states on the same footing. Taking the density of states for free particle as a…
Here we explore the use of scanning electron diffraction coupled with electron atomic pair distribution function analysis (ePDF) to understand the local order as a function of position in a complex multicomponent system, a hot rolled,…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
In the framework of the many-electron s-d exchange model and Hubbard model, self-consistent equations are derived for the one-particle retarded Green's function in the many-electron Hubbard X-operator representation. We analyze the general…
Motivated by high-accuracy scanning tunneling spectroscopy measurements on disordered two-dimensional electron gases in strong magnetic field, we present an exact solution for the local density of states (LDoS) of electrons moving in an…
A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference…
Scanning tunneling microscopy (STM) is a powerful technique for imaging atomic structure and inferring information on local elemental composition, chemical bonding, and electronic excitations. However, traditional methods of visual…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
We describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N^3) with the number of atoms. Our method is guided by two strategies: i) to respect the locality of the underlying…
The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), having calculated in parallel…
The use of a special quasirandom structure (SQS) is a rational and efficient way to approximate random alloys. A wide variety of physical properties of metallic and semiconductor random alloys have been successfully estimated by a…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
Chu et al. recently reported extensive results of local density approximation (LDA) and of four (4) different Green function and dressed Coulomb (GW) approximation calculations of electronic properties of several semiconductors and…
We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the…
The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It…
The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated…