GUESS provides an embedded cluster approach for studies of defects and defect processes in insulators
The GUESS_2.0 code provides an environment for multi-scale calculations of condensed matter systems by interfacing a method for quantum-mechanical calculations of molecules (implemented in an external code) and an atomistic simulation techniques (available within the GUESS_2.0 code). The coupling of the quantum-mechanical and classical approaches, implemented in the GUESS_2.0 code via specially constructed embedding potential, enables effective embedded cluster calculations of point defects in ionic, polar, mixed ion-covalent, and molecular crystals and at their surfaces and interfaces. This can be combined with coarse-grain approach for calculations of interaction between cylindrical objects and neutral and charged surfaces. The program organises the embedded cluster calculation and exchange of data with the quantum-mechanical code, calculates the total energy and provides automatic geometry optimization of the whole system, performs calculations of vibrational frequencies.
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