Efficient Ab-Initio Electron Transport Calculations for Heterostructures by the Nonequilibrium Green’s Function Method

Ab-initio electron transport calculations of carbon based string structures.

First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Because of their flexibility and reactivity, carbon chains are suitable for structural and chemical functionalizations; they also form stable ring, helix, grid, and network structures. Analysis of electronic conductance of various inf...

pKa predictions of some aniline derivatives by ab initio calculations

: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...

Self-consistent ab initio calculations for photoionization and electron-ion recombination using the R-matrix method

Most astrophysical plasmas entail a balance between ionization and recombination. We present new results from the powerful R-matrix method which yields in an ab initio manner: (I) self-consistent photoionization and recombination cross sections using identical wavefunction expansions, (II) unified e-ion recombination rates at all temperatures of interest, incorporating non-resonant and resonant...

Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method

Role of the exchange-correlation potential in ab initio electron transport calculations.

The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials using different energy functionals or the electron density from second-order perturbation theory. The authors calculate electron transmission through two atomic chain systems, one with charge transfer and one without. Dramatic effects are c...