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We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Magnesium (Mg) has mechanical properties similar to bone tissue, and Mg ions take part in the metabolism. This makes Mg of interest for biocompatible degradable body implants, provided that its high corrosion rate can be inhibited. Slightly…
We propose a basic theory of nonrelativistic spinful electrons on curves and surfaces. In particular, we discuss the presence and effects of spin connections, which describe how spinors and vectors couple to the geometry of curves and…
The goal of these notes is to introduce, in a very elementary way, the idea of the anti de-Sitter/Conformal Field Theory (AdS/CFT) correspondence to condensed matter physicists. This theory relates a gravity theory in a (d+1)- dimensional…
In a system with long-ranged correlations, the behavior of correlation functions is sensitive to the presence of a boundary. We show that surface deformations strongly modify this behavior as compared to a flat surface. The modified near…
The properties of small clusters depend dramatically on the interactions between their constituent particles. However, it remains challenging to design and tune the interactions between macroscopic particles, such as in a granular material.…
Two different theories are used to understand the liquid-vapor interfaces: the Van der Waals theory and the capillary waves theory. But comparing both come up a problem of interpretation of the interface density profiles obtained, for…
A formal correspondence is established between the curvature theory of generalized implicit hypersurfaces, electromagnetism as expressed in terms of exterior differential systems, and thermodynamics. Starting with a generalized implicit…
We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…
Density functional theory (DFT) including van der Waals weak interaction in conjunction with the so called rotational invariant DFT+U, where $U$ is the Hubbard interaction of the iron site, is used to show that the fluorinated spin…
Results from first principles density functional theory (DFT) calculations and classical molecular dynamics (CMD) simulations are presented on moire-corrugation of graphene (gr). We find that the moire-corrugated graphene could be…
The effect of the nitrided layer introduced by NO annealing on the electronic structure and carrier scattering property of the 4H-SiC(0001)/SiO$_2$ interface is investigated by the density functional theory calculation using the interface…
We present the results of a multi-methodological study aimed at investigating the interaction between graphene and Tritium during its $\beta$-decay to Helium, under different levels of loading and geometrical configurations. We combine…
We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model,…
The effect of confinement on the orientational structure of a nematic liquid crystal model has been investigated by using a version of density-functional theory (DFT). We have focused on the case of a nematic confined by opposing flat…
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
Since electrons in a ballistic regime perceive a carbon nanotube or a graphene layer structure as a continuous medium, we can use the study of the quantum dynamics of one electron constrained to a curve or surface to obtain a qualitative…
The exploration of strongly-interacting finite-density states of matter has been a major recent application of gauge-gravity duality. When the theories involved have a known Lagrangian description, they are typically deformations of large…