Free-energy derivatives and structure optimization within quasiharmonic lattice dynamics
A method is presented for the calculation of the gradient of the free energy with respect to all the internal and external degrees of freedom of a periodic crystal. This gradient can be used in conjunction with a static-energy Hessian for efficient geometrical optimization of systems with large unit...
| Autores principales: | Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K. |
|---|---|
| Formato: | JOUR |
| Lenguaje: | English |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01631829_v56_n22_p14380_Taylor |
| Aporte de: |
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