Related papers: Density Functional Theory for Plasmon-Assisted Sup…
Active control over the flow of heat in the near-field holds promise for nanoscale thermal management, with applications in refrigeration, thermophotovoltaics, and thermal circuitry. Analogously to its electronic counterpart, the…
We develop ion-ion pair potentials for Al, Na and K for densities and temperatures relevant to the warm-dense-matter (WDM) regime. Furthermore, we emphasize non-equilibrium states where the ion temperature $T_i$ differs from the electron…
A model of a strongly correlated electron liquid based on the fermion condensation (FC) is extended to high-temperature superconductors. Within our model, the appearance of FC presents a boundary separating the region of a strongly…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as $-1/k^{2}$ to leading order. We…
Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…
Fascination with the concept of superconducting (SC) {\it superfluid density} $\rho_s$ has persisted since the beginning of superconductivity theory, with numerical values of an actual density rarely provided. Over time $\rho_s$, addressed…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
Effects of superconducting fluctuation (SCF) on thermodynamic properties of electron systems in the so-called BCS-BEC-crossover regime are studied. As the attractive interaction between electrons becomes stronger upon approaching the…
We consider competition of Kondo effect and s-wave superconductivity in heavy fermion and mixed valence superconductors, using the phenomenological approach for the periodic Anderson model. Similar to the well known results for…
We recently proposed a unified theoretical framework for superconductivity that broadens the applicability of Bardeen-Cooper-Schrieffer (BCS) theory to both conventional and unconventional superconductors. Within this framework,…
The structural, elastic, electronic, thermal and optical properties of superconducting MAX phases Ti2InX (X = C, N) are investigated by density functional theory (DFT). The results obtained from the least studied nitride phase are discussed…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
We study the nonlinear interfacial thermal transport across atomic junctions by the quantum self-consistent mean field (QSCMF) theory based on nonequilibrium Green's function approach; the QSCMF theory we propose is very precise and matches…
A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…
We calculated the superconductivity properties of alkali metals under high pressure using the results of band theory and the rigid-muffin-tin theory of Gaspari and Gyorffy. Our results suggest that at high pressures Lithium, Potassium,…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
A theory of superconductivity is presented where the effect of anharmonicity, as entailed in the acoustic, or optical, phonon damping, is explicitly considered in the pairing mechanism. The gap equation is solved including diffusive…
According to the Bardeen-Cooper-Schrieffer (BCS) theory, superconductivity usually needs well defined Fermi surface(s) with strong electron-phonon coupling and moderate quasiparticle density of states (DOS). A kagome lattice can host flat…