33 research outputs found
Molecular modeling of ZnO nanoclusters interacting with various dopant and PVDF
Authors wish to acknowledge the Russian Foundation for Basic Researches (RFBR) grant # 19-01-00519 А
Construction of the free energy landscape by the density functional theory
On the basis of the density functional theory, we give a clear definition of
the free energy landscape. To show the usefulness of the definition, we
construct the free energy landscape for rearrangement of atoms in an FCC
crystal of hard spheres. In this description, the cooperatively rearranging
region (CRR) is clealy related to the hard spheres involved in the saddle
between two adjacent basins. A new concept of the simultaneously rearranging
region (SRR) emerges naturally as spheres defined by the difference between two
adjacent basins. We show that the SRR and the CRR can be determined explicitly
from the free energylandscape.Comment: 11 pages, 3 figures, submitted to J. Chem. Phy