Repository logo
 

Exploiting sparsity in free energy basin-hopping

Accepted version
Peer-reviewed

Type

Article

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

Volume Title

685

Publisher

Elsevier
Sponsorship
EPSRC (981713)
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).
Relationships
Is supplemented by: