Related papers: Transferable Tight-Binding Potential for Hydrocarb…
Newly discovered carbon nanotubes provide an environment in which small atoms move relatively freely. An assembly of such atoms provides a realization of a quasi-one dimensional system which is an ideal testing ground for concepts and…
A conditional protocol of transferring quantum-correlation in continuous variable regime was experimentally demonstrated. The quantum-correlation in two pairs of twin beams, each characterized by intensity-difference squeezing of 7.0 dB,…
Using the self-consistent Hartree-Fock approximation, we study the compressibility instability of the interacting electrons in bilayer graphene. The chemical potential and the compressibility of the electrons can be significantly altered by…
The thermodynamic properties of superconducting electrons are usually studied by means of the quasi-particles distribution; but in this approach, the ground state energy and the dependence of the chemical potential on the electron density…
The hydrogen bond is usually described within the clamped nucleus approximation in which electronic and vibrational motions are considered separately. This approach leads to a double-well potential which facilitates proton tunnelling. In…
Recent optical-potential studies of the phenomenology of kaonic atoms are reviewed. It is shown that the data can be fitted by a complex optical potential with either a relatively shallow attractive component (about -50 MeV at…
Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy. Here we use ab initio path integral simulations to elucidate the role of…
Hybrid quantum systems have the potential of mitigating current challenges in developing a scalable quantum computer. Of particular interest is the hybridization between atomic and superconducting qubits. We demonstrate a novel experimental…
Many commonly used nearest neighbor tight binding models for cubic semiconductors often result in inaccurate band structures when transferred to hexagonal polytypes. The resulting bandgaps are systematically too small, and in some cases…
A novel modification of the Tersoff potential for Si is presented. The modification improves the transferability of the Tersoff potential for liquid states without the change of original parameters and with no alteration of bulk properties.…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Coherent transport by adiabatic passage has recently been suggested as a high-fidelity technique to engineer the centre-of-mass state of single atoms in inhomogenous environments. While the basic theory behind this process is well…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has…
We discuss the concept and design of effective atom-atom potentials that accurately describe any physical processes involving only states around the threshold. The existence of such potentials gives hope to a quantitative, and systematic,…
The density of states and chemical potential as functions of temperature and filling degree of energy band were calculated. It was shown the peculiarity of concentration and temperature behavior of chemical potential is stipulated by Fermi…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…
A temperature (T)-dependent coarse-grained (CG) Hamiltonian of polyethylene glycol/oxide (PEG/PEO) in aqueous solution is reported to be used in implicit-solvent material models in a wide temperature (i.e., solvent quality) range. The…
The Becke-Johnson exchange potential [J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form the potential may dramatically fail in…