Projected gradient descent algorithm for ab initio crystal structure relaxation under a fixed unit cell volume
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DOI: 10.1103/physrevb.109.224108
Abstract: This paper is concerned with $\textit{ab initio}$ crystal structure relaxation under a fixed unit cell volume, which is a step in calculating the static equations of state and forms the basis of thermodynamic property calculations… read more here.
Keywords: unit cell; crystal structure; initio crystal; relaxation fixed ... See more keywords