Exploiting sparsity in free energy basin-hopping
Accepted version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Sutherland-Cash, KH
Mantell, RG
Wales, DJ
Abstract
We present acceleration of the vibrational frequency calculations required in free energy basin-hopping (FEBH) global optimisation using sparse Cholesky factorisation. We describe an interface with the SuiteSparse software package that facilitates these calculations, and present results detailing the accuracy and speedups obtained for atomic clusters and biomolecules. For the larger systems, exploiting sparsity reduces the computational cost by factors of ten to thirty, with no significant loss in accuracy. This approach will therefore provide access to the vibrational density of states, and hence to local harmonic free energies, for structure prediction and thermodynamic properties of more complex systems.
Description
Keywords
34 Chemical Sciences, 3407 Theoretical and Computational Chemistry, 7 Affordable and Clean Energy
Journal Title
Chemical Physics Letters
Conference Name
Journal ISSN
0009-2614
1873-4448
1873-4448
Volume Title
685
Publisher
Elsevier
Publisher DOI
Sponsorship
EPSRC (981713)
EPSRC (1372911)
Engineering and Physical Sciences Research Council (EP/L504920/1)
Engineering and Physical Sciences Research Council (EP/N035003/1)
EPSRC (1372911)
Engineering and Physical Sciences Research Council (EP/L504920/1)
Engineering and Physical Sciences Research Council (EP/N035003/1)
We gratefully acknowledge funding from the EPSRC (grant references EP/L504920/1 and EP/1001352/1).