Related papers: Calculating the Energy Band Structure Using Sampli…
In this work, we construct a Wannier tight-binding model for TaS$_2$ under a superlattice potential modulation, based on the Joint Automated Repository for Various Integrated Simulations database established by the U.S. National Institute…
DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as $GW$) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange-correlation of DFT…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…
Accurate predictions of inclusive scattering cross sections in the linear response regime require efficient and controllable methods to calculate the spectral density in a strongly-correlated many-body system. In this work we reformulate…
Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…
In this article we derive the lattice Green Functions (GFs) of graphene using a Tight Binding Hamiltonian incorporating both first and second nearest neighbour hoppings and allowing for a non-orthogonal electron wavefunction overlap. It is…
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph…
Energy evaluation using fast Fourier transforms enables sampling billions of putative complex structures and hence revolutionized rigid protein-protein docking. However, in current methods efficient acceleration is achieved only in either…
We explore a technique for probing energy spectra in synthetic lattices that is analogous to scanning tunneling microscopy. Using one-dimensional synthetic lattices of coupled atomic momentum states, we explore this spectroscopic technique…
The electronic structure of bulk fcc GaAs, fcc and tetragonal CrAs, and CrAs/GaAs supercells, computed within LMTO local spin-density functional theory, is used to extract the band alignment (band offset) for the [1,0,0] GaAs/CrAs interface…
Deep-inelastic scattering, in the laboratory and on the lattice, is most instructive for understanding how the nucleon is built from quarks and gluons. The long-term goal is to compute the associated structure functions from first…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
In the framework of time-dependent density functional theory, we obtain high-order harmonics of photon energies up to 10 Up from bilayer crystals with an interlayer spacing d = 70 {\AA}. At grazing incidence, a clear double-plateau…
We have developed a physically-intuitive method to calculate the local lattice constant as a function of position in a high-resolution transmission electron microscopy image by performing a two-dimensional fast Fourier transform. We apply a…
The pole structure of the current GW/SAID partial-wave analysis of elastic $\pi N$ scattering and $\eta N$ production data is studied. Pole positions and residues are extracted from both the energy-dependent and single-energy fits, using…
A novel method of solving scattering problems for bound pairs on a lattice is developed. Two different break ups of the hamiltonian are employed to calculate the full Green operator and the wave function of the scattered pair. The…
We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as…
Moir\'e superlattices formed at the interface between stacked two-dimensional atomic crystals offer limitless opportunities to design materials with widely tunable properties and engineer intriguing quantum phases of matter. However,…