功能特点
Predictions of the energetically stable/metastable
structures at given chemical compositions and external conditions (e.g.,
pressure) for clusters, 2D layers, surfaces, and 3D crystals.
Design of novel functional materials, e.g., superhard materials.
Options for the structural evolutions using global or local PSO.
Structure searches with automatic variation of chemical compositions.
Structure predictions with fixed cell parameters, or fixed space groups, or fixed molecules.
CALYPSO is currently interfaced with VASP, CASTEP,
Quantum Espresso, GULP, SIESTA and CP2K codes. The interface with other
total energy codes can also be implemented by users' request.
产品特点
1
Structural evolution through PSO algorithm. PsO is best-known for its ability to conquer largebarriers of energy landscapes by making use of the swarm intelligence and by self-improvingstructures. Both global and local PSO algorithms have been implemented. The global Pso hasthe advantage of fast convergence, while local PSO is good at avoiding premature convergenceand thus enhance the capability of CALYPSO in dealing with more complex systems.
2
Symmetry constraints during structure generation to reduce searching space and enhance thestructural diversity.
3
Structural characterization techniques to eliminate similar structures, define nonflying areasenhance searching effciency, and divide energy surfaces for local PSO searching.
(i)bond characterization matrix technique
(ii)atom-centered symmetrical function technique
4
Introducing new structures per generation with controllable percentage to enhance structuradiversity.
5
Interface to a number of local structural optimization codes varying from highly accurate DFlmethods to fast semiempirical approaches that can deal with large systems. Local structuraoptimization enables the reduction of noise of energy surfaces and the generation of physicalljustified structures.
