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The insulating state is one of the most basic electronic phases in condensed matter. This state is characterised by an energy gap for electronic excitations that makes an insulator electrically inert at low energy. However, for complex…
The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
In these lectures we discuss the uses of effective field theory in studying dense hadronic matter. We focus on two regimes in the phase diagram. At low baryon density nucleons can be described as non-relativistic point particles interacting…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
We relate the phase separation observed in many crystals with pronounced electron correlations to the regions of negative electron compressibility. They were found in several models describing strong electron correlations. At low…
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the…
We investigate the phase diagram of spinless bosons with long range (~ 1/r^3) repulsive interactions, relevant to ultracold polarized atoms or molecules, using DMRG. Between the two conventional insulating phases, the Mott and density wave…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…
We analyze the global ground-state (quantum) phase diagram of the one-dimensional Holstein model at half-filling as a function of the strength of the electron-phonon coupling (represented by the strength of the phonon-induced attraction,…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
The London ground-state energy formula as a function of number density for a system of identical boson hard spheres, corrected for the reduced mass of a pair of particles in a sphere-of-influence picture, and generalized to fermion…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…
A model for impedance of a PEM fuel cell cathode catalyst layer under simultaneous application of potential and oxygen concentration perturbations is developed and solved. The resulting expression demonstrates dramatic lowering of the layer…
The dependence of the current density on the phase difference is investigated considering the layered superconducting structures of a SIS'IS type. To simplify the calculations, the quasiclassical equations for the Green's functions in a…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
We study the ground state energy of a gas of $N$ fermions confined to a unit box in $d$ dimensions. The particles interact through a 2-body potential with strength scaled in an $N$-dependent way as $N^{-\alpha}v$, where $\alpha\in \mathbb…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…