相关论文: Calculating the Stability of Different Surfaces of…
We present a new method for modeling disordered solid solutions, based on the virtual crystal approximation (VCA). The VCA is a tractable way of studying configurationally disordered systems; traditionally, the potentials which represent…
We present an approach to the implementation of the virtual crystal approximation (VCA) for the study of properties of solid solutions in the context of density-functional methods. Our approach can easily be applied to any type of…
We design a Mixed Virtual Element Method for the approximated solution to the first-order form of the acoustic wave equation. In absence of external load, the semi-discrete method exactly conserves the system energy. To integrate in time…
We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…
Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principles pseudopotential density-functional approach. The…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We investigate the structural, electronic and optical properties of mixed bromide-iodide lead perovskite solar cell CH$_3$NH$_3$Pb(I$_{1-x}$Br$_x$)$_3$ by means of the virtual crystal approximation (VCA) within density functional theory…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB)…
The discrete Gaussian model for the surface of a crystal deposited on a disordered substrate is studied by Monte Carlo simulations. A continuous transition is found from a phase with a thermally-induced roughness to a glassy one in which…
Ab initio detailed calculations of the elastic properties of AgCl_{x}Br_{1-x} alloys recently appeared using density-functional perturbation theory and employing the virtual crystal approximation or by means of the full potential linearized…
Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and non-light elements with high accuracy. Here we report on the first variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the…
We present two novel Volume-of-Solid (VoS) formulations for micro-continuum simulation of mineral dissolution at the pore-scale. The traditional VoS formulation (VoS-psi) uses a diffuse interface localization function psi to ensure…
Viscoelastic surface rheology plays an important role in multiphase systems. A typical example is the actin cortex which surrounds most animal cells. It shows elastic properties for short time scales and behaves viscous for longer time…
Recently first principles microscopic calculations, using the generalized gradient approximation, appeared for the solid mixed system $AgCl{_x}Br_{1-x}$ at various compositions. Here, we suggest a model that can estimate the compressibility…
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…
$\Delta$SCF with constrained occupations have been wildly used to investigate the excited-state and optical properties of defects. Recent studies have demonstrated that combining $\Delta$SCF with hybrid functionals yields good accuracy in…
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…
We present the mixed-configuration approximation (MCA) based on the auxiliary master equation approach impurity solver to study multiorbital correlated systems under equilibrium and nonequilibrium conditions within dynamical mean-field…
The complexity of binary droplet collisions increases for the collision of immiscible liquids with the occurrence of triple lines and thin encapsulating films. The Volume of Fluid (VOF) method is extended with an efficient interface…