Seminar : Prof. Lorenzo MASCHIO

CRYSTAL and CRYSCOR: two modern tools for the ab initio study of crystalline solids. Recent developments and perspectives
  • When Oct 03, 2019 from 04:00 PM to 05:00 PM (Europe/Brussels / UTC200)
  • Where Physics and Chemistry Department - auditorium CH21
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Prof. Lorenzo MASCHIO

Dipartimento di Chimica, Università di Torino, via Giuria 5, I-10125 Torino, Italy

Abstract (pdf)

The CRYSTAL program [1] has been developed since the 1970s and is one of the most widely used softwares for the quantum-mechanical study of crystalline solids. It allows to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations (global, range-separated and double-hybrids).

The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. As a consequence, global and range-separated hybrid functionals are accessible at a moderate computational cost.

CRYSTAL automatically handles space symmetry and allows calculation for system periodic in 3D (bulk), 2D(slabs), 1D(polymers) or, as a limiting case, 0D (molecule/cluster).

In the contribution I will present some of the most recent developments, including new tools for handling extended basis sets [2,3].

CRYSCOR [4] is a post-HF program able to efficiently compute the MP2 energy correction for crystalline solids on top of the CRYSTAL Harteee-Fock solution. CRYSCOR adopts a local approach [5], combined with an efficient parallelization [6] and the use of Orbital-Specific Virtuals [7] for the automatic definition of a truncated virtual space. I will present some recent application of the method, including a recent study dealing with crystal structure prediction of Copper (I) fluoride crystals.[8]

 

[1] R. Dovesi, A. Erba, R. Orlando, C. M. Zicovich-Wilson, B. Civalleri, L. Maschio, M. Rerat, S. Casassa, J. Baima, S. Salustro, B. Kirtman. WIREs Comput Mol Sci. 8, e1360 (2018). 
[2] L. Maschio, B. Kirtman, submitted
[3] L. E. Daga, B. Civalleri, L. Maschio, submitted
[4] C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, D. Usvyat, J. Comp. Chem 29 (2008) 2113.
[5] P. Pulay, Chem. Phys. Lett. 100,151 (1983)
[6] L. Maschio, J. Chem. Theory Comput. 7, 2818 (2011).
[7] D. Usvyat, L. Maschio, M. Schütz J. Chem. Phys. 143(10), 102805 (2015)
[8] M. Kuklin, L. Maschio, D. Usvyat, F. Kraus, A. J. Karttunen Chemistry - A European Journal (2019)

Thursday October 3rd 2019 at 16:00
UNamur, Rue Grafé 2, B-5000 Namur
Chemistry & Physics building
Auditorium CH21 (2nd floor)