Related papers: Proving the Perdew-Burke-Ernzerhof density functio…

The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials has only recently enabled modeling the finite temperature…

An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The…

We study the particle-scale dynamics that give rise to bulk flow behaviours of highly concentrated particle-fluid mixtures using discrete element method (DEM) simulations. We utilize boundary conditions of a stress-controlled shear cell and…

We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…

We introduce a new class of growth models, with a surface restructuring mechanism in which impinging particles may dislodge suspended particles, previously aggregated on the same column in the deposit. The flux of these particles is…

In this paper we consider a coupled bulk-surface PDE in two space dimensions. The model consists of a PDE in the bulk that is coupled to another PDE on the surface through general nonlinear boundary conditions. For such a system we propose…

There is a general perception that large piezoelectric response in ferroelectric alloys requires tuning the system towards a morphotropic phase boundary (MPB), i.e., a composition driven inter-ferroelectric instability. Here we show that…

We examine the performance of our recently developed LFAs-PBE exchange-correlation (XC) potential [C.-R. Pan, P.-T. Fang, and J.-D. Chai, Phys. Rev. A, 2013, 87, 052510] for the high-order harmonic generation (HHG) spectra and related…

Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…

An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007)).…

We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to…

Many Prussian Blue Analogues are known to show a thermally induced phase transition close to room temperature and a reversible, photo-induced phase transition at low temperatures. This work reports on magnetic measurements, X-ray…

The vapor-liquid equilibrium (VLE) of the Mie potential, where the dispersive exponent is constant (m = 6) while the repulsive exponent n is varied between 9 and 48, is systematically investigated by molecular simulation. For systems with…

We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…

The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…

In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our…

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…

We study a bulk-surface coupled system that describes the processes of lipid-phase separation and lipid-cholesterol interaction on cell membranes, in which cholesterol exchange between cytosol and cell membrane is also incorporated. The PDE…

A shell model for ferroelectric perovskites fitted to results of first-principles density functional theory (DFT) calculations is strongly affected by approximations made in the exchange-correlation functional within DFT, and in general not…

Multivariate kernel density estimations have received much spate of interest. In addition to conventional methods of (non-)classical associated-kernels for (un)bounded densities and bandwidth selections, the multiple extended-beta kernel…