Related papers: Density Functional Theory for Plasmon-Assisted Sup…
Recently, the discovery of room-temperature superconductivity (SC) was experimentally realized in the fcc phase of LaH$_{10}$ under megabar pressure. Specifically, the isotope effect of $T_{\rm c}$ was measured by the replacement of…
This paper presents real-time time-dependent density functional theory (TDDFT) ab-initio simulations of selected armchair carbon nanotubes (CNTs). By scaling the lengths of CNTs, we provide a comprehensive analysis of the Tomonaga-Luttinger…
The dynamics of a many-body system coupled to an external environment represents a fundamentally important problem. To this class of open quantum systems pertains the study of energy transport and dissipation, dephasing, quantum measurement…
We obtained numerical and closed-form analytic expressions for finite-temperature plasmon dispersion relations for intrinsic graphene in the presence of a finite energy gap in the energy spectrum. The calculations were carried out using the…
A translation-invariant (TI) bipolaron theory of superconductivity based, like Bardeen-Cooper-Schrieffer theory, on Fr\"ohlich Hamiltonian is presented. Here the role of Cooper pairs belongs to TI bipolarons which are pairs of spatially…
In this study, we formulate a density functional theory (DFT) for systems of labeled particles, considering a two-dimensional bead-spring lattice with a magnetic dipole on every bead as a model for ferrogels. On the one hand, DFT has been…
Electron-doped strontium titanate $\rm{SrTiO_3}$, known to be one of the most dilute superconductors, is investigated on the basis of the first-principles calculations. When the carrier density n decreases, the frequencies of the…
We cure the lack of spin torque in semilocal exchange-correlation (XC) functionals by treating XC effects in the framework of spin-current-density-functional theory (SCDFT), and present the implementation of the first kind of this novel…
Superconductivity in low carrier density metals challenges the conventional electron-phonon theory due to the absence of retardation required to overcome Coulomb repulsion. In quantum critical polar metals, the Coulomb repulsion is heavily…
This study uses the Density Functional Theory to explore the pressure dependent properties of hexagonal BeB2C. The metallic nature of BeB2C was substantiated at ambient pressure, with pressure induced alterations in electronic band…
The discovery of superconductivity at 203K in SH$_3$ is an important step toward higher values of $T_c$. Predictions based on state-of-the-art DFT for the electronic structure, including one preceding experimental confirmation, showed the…
A theory of phonon-mediated superconductivity in strong-coupling amorphous materials is developed based on an effective description of structural disorder and its effect on the vibrational spectrum. The theory accounts for the…
The rapid variation of the superconductivity Tc in hydride sulfur (H3S) under high pressure [A. Drozdov et al, Nature 525, 73 (2015); M. Einaga et al, arXiv: 1509.03156] in a vicinity Pcr=123GPa is interpreted in terms of the 1st order…
The mechanism of heat transfer and the contribution of electron-phonon coupling to thermal conductance of a metal-semiconductor interface remains unclear in the present literature. We report ab initio simulations of a technologically…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
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…
On the basis of the recently proposed self-consistent theory of metal- insulator transition in strongly disordered systems, taking into account interaction effects, we study transition temperature $T_{c}$ suppression in disordered…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…