Topic: structure prediction

Be prepared: USPEX package is needed for hands-on experience (it is optional, installed on VM)

Lecture slides

Practice

• Using USPEX program determine the lowest energy conformation of a cluster of 36 LJ particles

Reading

• A R Oganov, C J Pickard, Q Zhu, R J Needs, Structure prediction drives materials discovery, Nat Rev Mater 4, 331 (2019) – pdf
• A R Oganov, A G Kvashnin, G Saleh, Computational Materials Discovery: Dream or Reality?, in Computational Materials Discovery, ed A R Oganov, G Saleh, A G Kvashnin (RSC, 2018), p1, see also p15
• E Zurek, Discovering New Materials via A Priori Crystal Structure Prediction, Rev Comp Chem 29, 274 (2016)

Acknowledgements

• Artem R Oganov, Zahed Allahyari, Nikita Matsko