Related papers: On a sinc-type MBE model
We introduce a new family of high order accurate semi-implicit schemes for the solution of non-linear hyperbolic partial differential equations on unstructured polygonal meshes. The time discretization is based on a splitting between…
An approximate equation for the effective conductivity sigma_eff of systems with a finite maximal scale of inhomogeneities is deduced. An exact solution of this equation is found and its physical meaning is discussed. A two-phase randomly…
A diagnostic package is derived from the concept of specific available enthalpy, leading to the definition of a local and complete energy cycle. It is useful to understand the transformations of energy occurring at any particular pressure…
A thermodynamically consistent phase-field model is developed to study the non-isothermal grain coalescence during the sintering process, with a potential application to the simulation in unconventional sintering techniques, e.g. spark…
When applying the classical multistep schemes for solving differential equations, one often faces the dilemma that smaller time steps are needed with higher-order schemes, making it impractical to use high-order schemes for stiff problems.…
A phase space theory approach for treating dynamical behaviour of Bose-Einstein condensates applicable to situations such as interferometry with BEC in time-dependent double well potentials is presented. Time-dependent mode functions are…
We extend our analysis on the Oldroyd-B model in Barrett and Boyaval [1] to consider the finite element approximation of the FENE-P system of equations, which models a dilute polymeric fluid, in a bounded domain $D $\subset$ R d , d = 2 or…
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field…
We present a Green's function method for the evaluation of the particle density profile and of the higher moments of the one-body density matrix in a mesoscopic system of N Fermi particles moving independently in a linear potential. The…
The classical phase-field modeling approaches for multiphase problems represent each phase using a regularized characteristic function, which necessarily introduces a simplex constraint for the phase-field variables. Additionally, the…
It was recently shown [G. Albareda, et al., Phys. Rev. Lett. 113, 083003 (2014)] that within the conditional decomposition approach to the coupled electron-nuclear dynamics, the electron-nuclear wave function can be exactly decomposed into…
The EMI (Extracellular-Membrane-Intracellular) model describes electrical activity in excitable tissue, where the extracellular and intracellular spaces and cellular membrane are explicitly represented. The model couples a system of partial…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
In this paper, we propose two efficient fully-discrete schemes for Q-tensor flow of liquid crystals by using the first- and second-order stabilized exponential scalar auxiliary variable (sESAV) approach in time and the finite difference…
We have developed an efficient and unconditionally energy-stable method for simulating droplet formation dynamics. Our approach involves a novel time-marching scheme based on the scalar auxiliary variable technique, specifically designed…
The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key…
We introduce 'single-particle-exact density functional theory' (1pEx-DFT), a novel density functional approach that represents all single-particle contributions to the energy with exact functionals. Here, we parameterize interaction energy…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
Two finite element approximations of the Oldroyd-B model for dilute polymeric fluids are considered, in bounded 2- and 3-dimensional domains, under no flow boundary conditions. The pressure and the symmetric conformation tensor are…
We combined in-situ scanning tunneling microscopy (STM) with the conventional growth characterization methods of atomic force microscopy (AFM) and reflection high energy electron diffraction (RHEED) to simultaneously assess atomic-scale…