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Quantum description of mulitiparticle nano-systems is studied in a hot and dense electromagnetic medium. We use renormalization techniques of quantum field theory to show that the electromagnetic properties like electric permittivity and…
The electronic structures of zig-zag and arm-chair single-walled carbon nanotubes interacting with a transitional-metal atomic nanowire of Ni have been determined. The Ni nanowire creates a large electron density of states (DOS)at the Fermi…
We apply a novel chemical capacitor setup to facilitate metallization of ionic hydrides, LiH and MgH2. It turns out that the amount of holes doped to a single layer of these materials may reach 0.72 per H atom without structure collapse;…
Charge-transfer (CT) exciton effects are investigated for the optical absorption spectra of crosslinked C60 systems by using the intermediate exciton theory. We consider the C60-dimers, and the two (and three) molecule systems of the…
The trend to fabricate electrical circuits on nanoscale dimensions has led to impressive progress in the field of molecular electronics in the last decade. A theoretical description of molecular contacts as the building blocks of future…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
We present the current-density functional theory for the superconductor immersed in the magnetic field. The order parameter of the superconducting state, transverse component of the paramagnetic current-density, and electron density are…
The renewable energy sector critically needs low-cost and environmentally neutral energy storage solutions throughout the entire device life cycle. However, the limited performance of standard water-based electrochemical systems prevents…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
Quantum condensation is used here as the basis for a phenomenological theory of superfluidity and superconductivity. It leads to remarkably good calculations of the transition temperatures T c of superfluid 3 He and 4 He, as well as a large…
We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied…
Systems of non-zero isospin chemical potential are studied from a canonical approach by computing correlation functions with the quantum numbers of $N \pi^+$'s ($C_{N \pi}$). In order to reduce the number of contractions required in…
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize key information about the partitioning of electrons among atoms in materials. Although widely used, there is currently no atomic population analysis…
A method to derive the charge current density and its quantum mechanical correlation from the scattering matrix is discussed for quantum scattering systems described by a time-dependent Hamiltonian operator. The current density and charge…
We report a technique which allows self-assembly of conducting nanoparticles into long continuous chains. Transport properties of such chains have been studied at low temperatures. At low bias voltages, the charges are pinned and the chain…
I give a survey of recent progress in our understanding of QCD at high density and temperature. I pay particular attention to color superconductivity, applications of lattice gauge theory at nonzero density as well as high temperature,…
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…
Many key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can vary significantly with subtle changes in substrate…
Water confined to channels one nanometer thick exhibits electrochemical behavior distinct from bulk water, including enhanced protonic conductivity and large dielectric anisotropy. Here, we exploit these characteristics to design a scalable…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…