Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets
نویسندگان
چکیده
Luis A. Agapito,1,2 Sohrab Ismail-Beigi,3 Stefano Curtarolo,4,5 Marco Fornari,4,6 and Marco Buongiorno Nardelli2,4,* 1Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA 2Department of Physics, University of North Texas, Denton, Texas 76203, USA 3Department of Applied Physics and Center for Research on Interface Structures and Phenomena (CRISP), Yale University, New Haven, Connecticut 06511, USA 4Center for Materials Genomics, Duke University, Durham, North Carolina 27708, USA 5Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, North Carolina 27708, USA 6Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859, USA (Received 19 October 2015; published 5 January 2016)
منابع مشابه
Quasiatomic orbitals for ab initio tight-binding analysis
Wave functions obtained from plane-wave density-functional theory (DFT) calculations using normconserving pseudopotential, ultrasoft pseudopotential, or projector augmented-wave method are efficiently and robustly transformed into a set of spatially localized nonorthogonal quasiatomic orbitals (QOs) with pseudoangular momentum quantum numbers. We demonstrate that these minimal-basis orbitals ca...
متن کاملTight-binding Hamiltonian from first-principles calculations
The tight-binding method attempts to represent the electronic structure of condensed matter using a minimal atomic-orbital like basis set. To compute tight-binding overlap and Hamiltonian matrices directly from first-principles calculations is a subject of continuous interest. Usually, first-principles calculations are done using a large basis set or long-ranged basis set (e.g. muffin-tin orbit...
متن کاملAb initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations
In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...
متن کاملElectronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when havi...
متن کاملAB Initio Calculations and IR Studies of Tautometric forms of Uracil and Cytosine and comparing results in different temperatures (25˚C, 37˚C and 40˚C).
In this paper,the molecular geometry for three tautomers of uracil and four tautomers of cytosine has been analyzed. vibrational IR spectra of the tautomers were investigated at HF and B3LYP level using the AB initio 6-31G* and LANL2DZ basis sets from the program package Gaussian 98 (A.7 Public Domain version). The physico-chemical and biochemical properties of uracil and cytosine are one of...
متن کامل