The minima hopping method is a structure prediction method currently implemented in the Minhocao package (Minima Hopping for Crystal Optimization) with boundary conditions for crystals, surfaces and molecules. The algorithm employs efficient moves on the potential energy (or enthalpy) surface by performing consecutive molecular dynamics escape steps and geometry relaxations. The initial velocities for the dynamics are aligned preferably along soft-mode directions to exploit the Bell-Evans-Polanyi principle in order to favor the escape to low-energy structures.
Currently, Minhocao works together with the following software packages: Abinit, Quantum Espresso, BigDFT, VASP, CP2K, mopac, lammps, Tinker, DFTB+ and Siesta, but it can be coupled to any other code which evaluates energies, forces, and stresses.
The movie shows the evolution of a search for the ground state structure of the formaldehyde molecular crystal.
I got my BSc degree in Physics at the Basel University, Switzerland, in July 2007. For my MSc degree in Physics (2009) I joined Prof. Goedecker's group to perform theoretical research on silicon and NaCl nanostructures. During my PhD I developed methods for crystal structure prediction based on the minima hopping algorithm. Currently I am involved both in applications and development of ab initio methods in materials science.
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