Related papers: Transferable Tight-Binding Potential for Hydrocarb…
Heat capacities of model systems with finite numbers of effective degrees of freedom are evaluated using canonical and microcanonical thermodynamics. Discrepancies between both approaches, which are observed even in the infinite-size limit,…
Cold atoms in optical lattices allow for accurate studies of many body dynamics. Rapid time-dependent modifications of optical lattice potentials may result in significant excitations in atomic systems. The dynamics in such a case is…
The unknown quantum electronic conductance across nanojunctions made of silicon-doped carbon wires between carbon leads is investigated. This is done by an appropriate generalization of the phase field matching theory for the…
Bounds on the exchange-correlation energy of many-electron systems are derived and tested. By using universal scaling properties of the electron-electron interaction, we obtain the exponent of the bounds in three, two, one, and quasi-one…
We present a theoretical investigation of the anomalous ferroelectricity of mixed-stack charge transfer molecular crystals, based on the Peierls-Hubbard model, and first principles calculations for its parameterization. This approach is…
The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…
With the progress of nano-technology, thermodynamics also has to be scaled down, calling for specific protocols to extract and measure work. Usually, such protocols involve the action of an external, classical field (the battery) of…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
Localized interface states in abrupt semiconductor heterojunctions are studied within a tight-binding model. The intention is to provide a microscopic foundation for the results of similar studies which were based upon the two-band model…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
We investigate the electronic and magnetic properties of hydrogenated carbon nanotubes using ab initio spin-polarized calculations within both the local density approximation (LDA) and the generalized gradient approximation (GGA). We find…
Germanium manganese compounds exhibit a variety of stable and metastable phases with different stoichiometry. These materials entail interesting electronic, magnetic and thermal properties both in their bulk form and as heterostructures.…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
The ground-state energy and density of four low-energy conformations of the formic acid dimer were calculated via Partition Density Functional Theory (PDFT). The differences between isolated and PDFT monomer densities display similar…
A theoretical analysis of the superconductivity observed recently in Carbon nanotubes is proposed. We argue that ultra-small (diameter $ \sim 0.4 nm$) single wall carbon nanotubes (with transition temperature $T_c\sim 15 ^{o}K$) and…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
We express the link between conductivity and coefficients of Seebeck, Nernst-Ettingshausen, Peltier, and Thompson and Reghi-Leduc via the temperature derivative of the chemical potential of a system. These general expressions are applied to…
We study the properties of the lower bound on the exchange-correlation energy in two dimensions. First we review the derivation of the bound and show how it can be written in a simple density-functional form. This form allows an explicit…
We study the near-field heat exchange between hyperbolic materials and demonstrate that these media are able to support broadband frustrated modes which transport heat by photon tunnelling with a high efficiency close to the theoretical…
A method is proposed to drive an ultrafast non-adiabatic dynamics of an ultracold gas trapped in a box potential. The resulting state is free from spurious excitations associated with the breakdown of adiabaticity, and preserves the quantum…