Related papers: Freezing transition in three and two dimensions by…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…
A particle in a random potential with logarithmic correlations in dimensions $d=1,2$ is shown to undergo a dynamical transition at $T_{dyn}>0$. In $d=1$ exact results demonstrate that $T_{dyn}=T_c$, the static glass transition temperature,…
The determination of phase behavior and, in particular, the nature of phase transitions in two-dimensional systems is often clouded by finite size effects and by access to the appropriate thermodynamic regime. We address these issues using…
We present a detailed investigation of the probability density function (PDF) of order parameter fluctuations in the finite two-dimensional XY (2dXY) model. In the low temperature critical phase of this model, the PDF approaches a universal…
Employing the fracton-elastic duality, we develop a low-energy effective theory of a zero-temperature vortex crystal in a two-dimensional bosonic superfluid which naturally incorporates crystalline topological defects. We extract static…
A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…
Symmetry-breaking is pivotal for controlling ferroelectric, ferroelastic and/or ferromagnetic functions of materials, which enables applications in sensors, memories, transducers or actuators. Commonly, ferroic phases emerge from descending…
While the theory of diffusion of a single Brownian particle in confined geometries is well-established by now, we discuss here the theoretical framework necessary to generalize the theory of diffusion to dense suspensions of strongly…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
We explore the link between the melting scenarios of two-dimensional systems of hard disks and squares through replica-exchange Monte Carlo simulations of hard superdisks. The well-known melting scenarios are observed in the disk and square…
X-ray diffraction studies of the bond-orientational order in the hexatic-B phase of 75OBC and 3(10)OBC compounds are presented. The temperature evolution of an angular profile of a single diffraction peak is analyzed. Close to the…
In recent years, a number of dynamical density functional theories (DDFTs) have been developed for describing the dynamics of the one-body density of both colloidal and atomic fluids. In the colloidal case, the particles are assumed to have…
Two dimensional crystalline membranes in isotropic embedding space exhibit a flat phase with anomalous elasticity, relevant e.g., for graphene. Here we study their thermal fluctuations in the absence of exact rotational invariance in the…
We study the thermodynamics of the one-dimensional extended Hubbard model at half-filling using a density-matrix renormalization group method applied to transfer matrices. We show that the various phase transitions in this system can be…
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…
We investigate two-dimensional (2d) melting in the presence of a one-dimensional (1d) periodic potential as, for example, realized in recent experiments on 2d colloids subjected to two interfering laser beams. The topology of the phase…
The role of metastable liquid phases in vapor-crystal nucleation is studied using Density Functional Theory(DFT). The model gives a semi-quantitatively accurate description of both the vapor-liquid-solid phase diagram for both simple fluids…
We examine the out-of-equilibrium dynamical evolution of density profiles of ultrasoft particles under time-varying external confining potentials in three spatial dimensions. The theoretical formalism employed is the dynamical density…
The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H) bonding in ambient and high pressure phases of ice. At…