Related papers: Coarse grained Density Functional theory of order-…
We review the formalism of the effective average action in quantum field theory which corresponds to a coarse grained free energy in statistical mechanics. The associated exact renormalization group equation and possible nonperturbative…
The interplay of interactions and disorder is studied using the Anderson-Hubbard model within the typical medium dynamical cluster approximation. Treating the interacting, non-local cluster self-energy ($\Sigma_c[{\cal \tilde{G}}](i,j\neq…
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…
After decades of explorations, suffering from low critical temperature and subtle nature, whether a metallic ground state exists in a two-dimensional system beyond Anderson localization is still a mystery. Supremely, phase coherence could…
We study structural phase transition of polymer-grafted colloidal particles by Monte Carlo simulations on hard spherical particles. The interaction potential, which has a weak repulsive step outside the hard core, was validated with use of…
Temperature in thermodynamics is synonymous with disorder, and responsible for ultimately destroying ordered phases. Here, we show an unusual magnetic transition where, with increasing the temperature of elemental neodymium, long-range…
We study temperature induced metal-insulator transition in doped ferromagnetic semiconductors, described by s-d exchange model. The transition is a result of the mobility edge movement, the disorder being due to magnetic ions spin density…
This article reviews the unconventional effects of random disorder on magnetic quantum phase transitions, focusing on a number of new experimental and theoretical developments during the last three years. On the theory side, we address…
Electronic-structure methods based on density-functional theory (DFT) were used to directly quantify the effect of chemical short-range order (SRO) on thermodynamic, structural, and electronic properties of archetypal face-centered-cubic…
Random first order transition theory is used to determine the role of attractive and repulsive interactions in the dynamics of supercooled liquids. Self-consistent phonon theory, an approximate mean field treatment consistent with random…
We present a quantum statistical analysis of a microscopic mean-field model of structural glasses at low temperatures. The model can be thought of as arising from a random Born von Karman expansion of the full interaction potential. The…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
We present systematic temperature-quench Monte Carlo simulations on discrete-strain pseudospin model Hamiltonians to study microstructural evolutions in 2D ferroelastic transitions with two-component vector order parameters ($N_{OP}=2$).…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
The growth and microstructural properties of ternary monolayers of two-dimensional hexagonal materials are examined, including both individual two-dimensional crystalline grains and in-plane heterostructures, multijunctions, or…
Thermodynamic bulk phase diagrams have become the roadmap used by researchers to identify alloy compositions and process conditions that result in novel materials with tailored microstructures. Recent experimental studies show that changes…
The prediction of the equation of state and the phase behavior of simple fluids (noble gases, carbon dioxide, benzene, methane, short alkane chains) and their mixtures by Monte Carlo computer simulation and analytic approximations based on…
Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behavior by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive…
The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these…