• dace
• optimization
• DFT
• space-mapping
• interpolation
• surrogate
• SCF

Crystal geometry relaxation is needed to get a stable crystal structure of atoms. The relaxation is achieved by rearranging the position of atoms so as to produce the lowest total energy of the system. The high cost of function evaluations in relaxation calculations usually prevents the use of standard techniques to solve the associated optimization problems. Therefore, more sophisticated approaches are necessary. This work explores the use of surrogate optimization methods for these problems and presents results for simple total-energy functionals in one-,two-, and ten-dimensions.