Matthew A. Addicoat, March 14, 2014

Theoretical Chemistry Colloquium

March 14, 2014 (Fri), 16:00-17:00

RCMS, 2nd floor, Chemistry Gallery

 

Development of the systematic molecular fragmentation method based on DFTB

Dr. Matthew A. Addicoat
School of Engineering and Science
Jacobs University, Bremen, Germany

Abstract: Systematic Molecular Fragmentation (SMF) is a well-known method that approximates the total electronic energy of a molecule as a sum of energies of fragments in the molecule. Several implementations1,2 exist as well as several correction schemes3 improve the accuracy of the method by taking into account interactions between distant, “non-bonded”,  parts of the molecule. Such calculation schemes are often used to approximate energies of moderately sized molecules (20-100 atoms) using high levels of ab initio theory, such as MPn and CCSD(T), where they reduce the prohibitive, N5 or N7 scaling to approximately linear (N1).

As the many fragment calculations can be carried out entirely independently, molecular fragmentation schemes represent an ideal approach to carrying out large calculations on PC-clusters. With this in mind, we take the SMF approach and adapt it to the calculation of truly huge (2,000 – 10,000+ atoms) molecules using the Density Functional Tight Binding (DFTB) method.

References:

1.Deev, V. and Collins, M. A. J Chem. Phys. 122 154102 (2005)
2.He, X. and Zhang, J. Z. J Chem. Phys. 124 184703 (2006)
3.Addicoat, M.A. and Collins, M. A. J Chem. Phys. 131 104103 (2009)


From Matthew A. Addicoat, March 14, 2014. Posted by Irle QC on 4/30/2014 (31 items)

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