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Equal-time Green's function is used to derive a three-dimensional integral equation from the Bethe-Salpeter equation. The resultant equation, in the absence of anti-particles, is identical to the use of time-ordered diagrams, and has been…
We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT results revealed that GD3 dispersion force correction…
A unique set of correction functions for Flux Reconstruction is presented, with there derivation stemming from proving the existence of energy stability in the Lebesgue norm. The set is shown to be incredibly arbitrary with the only union…
The high density of evanescent modes in the vicinity of a metal leads to enhancement of the near-field F\"{o}rster resonant energy transfer (FRET) rate. We present a classical approach to calculate the FRET rate based on the dyadic Green's…
A MicroCAT (Micro Compteur A Trous) structure which is used for avalanche charge multiplication in gas filled radiation detectors has been optimised with respect to maximum electron transparency and minimum ion feedback. We report on the…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. The Gaussians…
We calculate the diffusion thermopower of the degenerate two-dimensional hole gas in a $p-$type Si/Si$_{1-x}$Ge$_x$ lattice mismatched heterostructure at low temperatures and zero magnetic field. The effects of possible scatterings, e.g.…
We revisit and extend the physical interpretation recently given to a certain identity between large--deviations rate--functions (as well as applications of this identity to Information Theory), as an instance of thermal equilibrium between…
Increasing interest in sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is…
The proportionality between differential cross sections at vanishing linear momentum transfer and Gamow-Teller transition strength, expressed in terms of the \textit{unit cross section} ($\hat{\sigma}_{GT}$) was studied as a function of…
Within the framework of modified gravity model namely Slotheon model, inspired by the theory of extra dimensions, we explore the behaviour of Dark Energy and the perturbations thereof. The Dark Energy and matter perturbations equations are…
In-plane heterojunction tunnel field effect transistors based on monolayer transition metal dichalcogenides are studied by means of self-consistent non-equilibrium Green's functions simulations and an atomistic tight-binding Hamiltonian. We…
Valence subband and transport properties of p-type metal-oxide-semiconductor (PMOS) inversion layer in uniaxially strained (110) and (111) Si channel have been studied theoretically in this work. Equal energy lines, carrier concentration…
We have performed a comparative study of rubrene single-crystal field-effect transistors fabricated using different materials as gate insulator. For all materials, highly reproducible device characteristics are obtained. The achieved…
A modification of the Gay-Berne potential is proposed which is about 10% to 20% more speed efficient (that is, the original potential runs 15% to 25% slower, depending on architecture) and statistically more accurate in reproducing the…
The conductance of ballistic graphene at the neutrality point is due to coherent electron tunneling between the leads, the so called pseudodiffusive regime. The conductance scales as function of the sample dimensions in the same way as in a…
First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…
We studied the transport properties of electrons in graphene as they are scattered by a double barrier potential in the presence of an inhomogeneous magnetic field. We computed the transmission coefficient and Goos-H\"anchen like shifts for…
We study the effect of band gap on the ground-state properties of Dirac electrons in a doped graphene within the random phase approximation at zero temperature. Band gap dependence of the exchange, correlation and ground-state energies and…