Related papers: Density-Functional Theory and Triply-Periodic Mini…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
Generalizing the Cauchy-Riemann equations, we construct the Osserman system of the first order for a pair $\left(f(x, y), g(x,y) \right)$ of two ${\mathbb{R}}$-valued functions on the domain $\Omega \subset {\mathbb{R}}^{2}$. The graph…
Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which…
We introduce a novel concept, the minimal molecular surface (MMS), as a new paradigm for the theoretical modeling of biomolecule-solvent interfaces. When a less polar macromolecule is immersed in a polar environment, the surface free energy…
We describe a general correspondence between weighted minimal surfaces in $\mathbb{R}^3$ and weighted maximal surfaces with some admissible singularities in $\mathbb{L}^3$, for a class of functions $\varphi$ which provides the corresponding…
A new electronic structure principle, viz. the minimum magnetizability principle (MMP) has been proposed and also has been verified through ab initio calculations, to extend the domain of applicability of the conceptual density functional…
The Fermi surface topology plays an important role in the macroscopic properties of metals. It can be particularly sensitive to electron correlation, which appears to be especially significant for the weak itinerant ferromagnet ZrZn$_{2}$.…
We construct a theory of charge transport by the surface states of topological insulators in three dimensions. The focus is on the experimentally relevant case when the electron doping is such that the Fermi energy $\epsilon_F$ and…
We use bifurcation theory to determine the existence of infinitely many new examples of triply periodic minimal surfaces in $\mathbb R^3$. These new examples form branches issuing from the H-family, the rPD-family, the tP-family, and the…
We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…
Recent work has highlighted roles for thermodynamic phase behavior in diverse cellular processes. Proteins and nucleic acids can phase separate into three-dimensional liquid droplets in the cytoplasm and nucleus and the plasma membrane of…
The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg-Kohn theorem is found void in general, while many insights into the topological structure of…
We theoretically study electrostatic properties of electric double layer using a generalized Poisson-Boltzmann approach taking into account the orientational ordering of water dipoles and the excluded volume effect of water molecules as…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
This paper provides a variational treatment of the effect of external charges on the free charges in an infinite free-standing graphene sheet within the Thomas-Fermi theory. We establish existence, uniqueness and regularity of the energy…
We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…
It was observed recently, that the low energy effective action of the four-dimensional supersymmetric theories may be obtained as a certain limit of M Theory. From this point of view, the BPS states correspond to the minimal area membranes…
The conformal field theory on a Z_N-surface is studied by mapping it on the branched sphere. Using a coulomb gas formalism we construct the minimal models of the theory.
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…