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Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
A crossover between logarithmic and exponential temperature dependence of the conductance (weak and strong localization) has been observed in ultrathin films of metals deposited onto substrates held at liquid helium temperatures. The…
Unique to certain unconventional superconductors is the coexistence of magnetism and superconductivity. We have previously found ferromagnetism and superconductivity in hydrogenated graphitic materials. Herein we present similar as well as…
The coexistence and competition of superconductivity and magnetism can lead to a variety of rich physics and technological applications. Recent discovery of atomic-layer superconductors and self-assembly of magnetic molecules on solid…
We estimate a statistical model to predict the superconducting critical temperature based on the features extracted from the superconductor's chemical formula. The statistical model gives reasonable out-of-sample predictions: $\pm 9.5$ K…
Two hydrogen-rich materials, H$_3$S and LaH$_{10}$, synthesized at megabar pressures, have revolutionized the field of condensed matter physics providing the first glimpse to the solution of the hundred-year-old problem of room temperature…
We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, $\kappa$-D$_3$(Cat-EDT-TTF)$_2$ and its selenium-substituted analog $\kappa$-D$_3$(Cat-EDT-ST)$_2$, by means of…
There is growing evidence, from experiments and numerical simulations, that a key feature of sufficiently disordered superconductors is the spatial inhomogeneity of the order parameter. However not much is known analytically about the…
It is shown that one can obtain quantitatively accurate values for the superconducting critical temperature within a Hamiltonian framework. This is possible if one uses a renormalized Hamiltonian that contains an attractive…
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…
We study general models of holographic superconductivity parametrized by four arbitrary functions of a neutral scalar field of the bulk theory. The models can accommodate several features of real superconductors, like arbitrary critical…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
Using the data on the superconducting critical temperature ($T_{C}$) for a number of metal hydrides, we found a rule that makes it possible to predict the maximum $T_{C}$ based only on the information about the electronic structure of metal…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
Recent advances in ultrafast measurement in cold atoms, as well as pump-probe spectroscopy of $K_3 C_{60}$ films, have opened the possibility of rapidly quenching systems of interacting fermions to, and across, a finite temperature…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
In this paper, a delocalization-localization transition within the superconducting state is explored. The symmetries of the Bogoliubov deGennes Hamiltonian endow the two associated superconducting phases - the thermal metal and the thermal…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
Thermal transient measurement based on source-drain voltage is a standard method to characterize thermal properties of silicon semiconductors but is doubtful to be directly applied to silicon carbide (SiC) devices. To evaluate its…
We apply the density functional theory for superconductors (SCDFT) based on the local-density approximation (LDA) to alkali-doped fullerides A3C60 with the face-centered cubic structure. We evaluate the superconducting transition…