DFT Calculations for Surfaces of Solids 4.1 Importance of Surfaces, 83 4.2 Periodic Boundary Conditions and Slab Models, 84 4.3 Choosing k Points for Surface Calculations, 87 4.4 Classification of Surfaces by Miller Indices, 88 4.5 Surface Relaxation, 94 4.6 Calculation of Surface Energies, 96 4.7...
Chapter 4: DFT Calculations for Surfaces of Solids.4.1 Why Surfaces Are Important.4.2 Periodic ...
[19] Perdew J P,Chevary J A,Vosko S H,et al. Atoms,molecules,solids,and surfaces—Applications of the generalized gradient approximation forexchange and correlation[J]. Phys. Rev. B,1992,46(11): 6671-6687. [20] Stadler R,Wolf W,Podloucky R,et al. Ab initio calculations ofthe cohe...
[19] Perdew J P,Chevary J A,Vosko S H,et al. Atoms,molecules,solids,and surfaces—Applications of the generalized gradient approximation forexchange and correlation[J]. Phys. Rev. B,1992,46(11): 6671-6687. [20] Stadler R,Wolf W,Podloucky R,et...
Atoms, molecules, solids, and surfaces – applications of thegeneralized gradient approximation for exchange and correlation 1992 Payne MC, Teter MP, Allan DC, etal., Reviews of Modern Physics 64 (4): 1045-1097 OCT Iterative minimization techniques for abinitio total-energycalculations – molecular...
DFT calculations can provide valuable insights into the behavior of large molecular systems. For example, they can be used to predict the stability and reactivity of molecules, study the electronic structure of materials, and investigate the interaction between molecules and surfaces. 中文回答: DFT(密...
We present a novel quenched solid density functional theory (QSDFT) model of adsorption on heterogeneous surfaces and porous solids, which accounts for the effects of surface roughness and microporosity. Within QSDFT, solid atoms are con... Peter,I.,Ravikovitch,... - 《Langmuir》 被引量: 222...
The problem of reproducibility in DFT calculations of solids has been recently extensively discussed by Lejaeghere et al. [24]. Irrespective to selected computational strategy, the phonon calculations in the THz regime give rise to many issues with convergence, and a systematic step-by-step ...
calculations were employed to build the training dataset and verify the accuracy of the interatomic potentials. The cutoff energy for the plane-wave basis set was set to 520 eV. The k-point mesh for each atomic structure was set to an accuracy equivalent to 18 × 18 × 18 for...
We present a parameter-free method for an accurate determination of long-range van der Waals interactions from mean-field electronic structure calculations... A Tkatchenko,M Scheffler - 《Physical Review Letters》 被引量: 1770发表: 2009年 Effect of the damping function in dispersion corrected densit...