Construction of interacting flat-band models by molecular-orbital representation: Correlation functions, energy gap, and entanglement

theoretical study on molecular orbital energy levels of h-2 blockers and correlation to their potency

Band gap Green ' s functions and localized

References lated-urls http://rspa.royalsocietypublishing.org/content/463/2086/2709.full.html#re Article cited in: html#ref-list-1 http://rspa.royalsocietypublishing.org/content/463/2086/2709.full. This article cites 19 articles, 1 of which can be accessed free Email alerting service here the box at the top right-hand corner of the article or click Receive free email alerts when new articles cit...

Exchange-correlation energy functional constructed from orbital-dependent coupling-constant-averaged pair correlation functions

An exchange-correlation energy functional Exc and the resultant exchangecorrelation potential vxc(r) in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair correlation functions, ḡ ′ (r, r) for electronic structure calculations of atoms, molecules, and solids. These orbital-dependent ḡ ′ (r, r) fulfill the symmetric property, the Pauli principle and th...

Density Functional Theory (DFT), Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine

In this paper,N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine (C12H16FNO2) optimized geometries and frequencies of the stationary point and energies in the ground state using DFT (B3LYP) methods with 6-311Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred within the molecule. Bond length and bond angles values forC12H16FNO2 were calculated by u...

Energy band-gap engineering of graphene nanoribbons.

We investigate electronic transport in lithographically patterned graphene ribbon structures where the lateral confinement of charge carriers creates an energy gap near the charge neutrality point. Individual graphene layers are contacted with metal electrodes and patterned into ribbons of varying widths and different crystallographic orientations. The temperature dependent conductance measurem...