Related papers: An Algebraic Geometry Method for Calculating DOS f…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We present an efficient approach to precisely simulate tight binding models with optical lattices, based on programmable digital-micromirror-device (DMD) techniques. Our approach consists of a subroutine of Wegner-flow enabled precise…
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using graphyne because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, V, III-V…
The concept of the electron localization function (ELF) is extended to two-dimensional (2D) electron systems. We show that the topological properties of the ELF in 2D are considerably simpler than in molecules studied previously. We compute…
In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…
We introduce a numerical approach to calculate the statistics of work done on 1D quantum lattice systems initially prepared in thermal equilibrium states. This approach is based on two tensor-network techniques: Time Evolving Block…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
We measured the local density of states (LDOS) of a quasi two-dimensional (2D) electron system near point defects on a surface of highly oriented pyrolytic graphite (HOPG) with scanning tunneling microscopy and spectroscopy. Differential…
The electromagnetic local density of states (LDOS) is crucial to many aspects of photonics engineering, from enhancing emission of photon sources to radiative heat transfer and photovoltaics. We present a framework for evaluating upper…
We describe an efficient Monte Carlo algorithm using a random walk in energy space to obtain a very accurate estimate of the density of states for classical statistical models. The density of states is modified at each step when the energy…
The spectral density of bound pairs in ideal 1D, 2D and Bethe lattices is computed for weak and strong interactions. The computations are performed with Green's functions by an efficient recursion method in real space. For the range of…
The theory and experiments concerned with the electron-ion thermal relaxation and melting of overheated crystal lattice constitute the subject of this paper. The physical model includes two-temperature equation of state, many-body…
The local density of states (LDOS) of the adsorbate induced two-dimensional electron system (2DES) on n-InAs(110) is studied by low-temperature scanning tunneling spectroscopy. In contrast to a similar 3DES, the 2DES LDOS exhibits 20 times…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
Monte Carlo switching moves ("perturbations") are defined between two or more classical Hamiltonians sharing a common ground-state energy. The ratio of the density of states (DOS) of one system to that of another is related to the ensemble…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…