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Density Functional Formalism as a Description of the Elastic Behavior of a Hard-Sphere Crystal
The density functional method of Jarić and Mohanty [Phys. Rev. B 37, 4441 (1988)] for calculating the elastic moduli of crystalline solids is considered here from the perspective of some new findings. The very slow convergence of the reciprocal lattice vector summations and pres ...
Applicability of the DFT Augmented Symmetry Approach to Simulations of the Chromium-based Rings: Cross-validation Using the PBE Functional
We present comprehensive convergence and accuracy tests for predictions of the augmented symmetry approach suggested to reduce computational complexity of the DFT calculations for molecular rings. Using the PBE functional, we demonstrate the numerical stability of magnetic couplings, magnetic mom ...
Structure of Small Platinum Clusters Revised
Systematic studies on the structure of platinum clusters consisting of N = 2-15 atoms were performed using density functional theory. The results show that up to N = 9 atoms planar structures are as stable as three- dimensional ones. For larger clusters, both distorted and disordered spatial stru ...