title: A near linear-scaling smooth local coupled cluster algorithm for electronic structure.
abstract: We demonstrate near linear scaling of a new algorithm for computing smooth local coupled-cluster singles-doubles (LCCSD) correlation energies of quantum mechanical systems. The theory behind our approach has been described previously, [J. Subotnik and M. Head-Gordon, J. Chem. Phys. 123, 064108 (2005)], and requires appropriately multiplying standard iterative amplitude equations by a bump function, creating local amplitude equations (which are smooth according to the implicit function theorem). Here, we provide an example that this theory works in practice: we show that our algorithm leads to smooth potential energy surfaces and yields large computational savings. As an example, we apply our LCCSD approach to measure the post-MP2 correction to the energetic gap between two different alanine tetrapeptide conformations.
authors.affiliation: Biophysics Program, University of California, Berkeley, California 94720, USA. subotnik@post.harvard.edu
authors.forename: Joseph E
authors.initials: JE
authors.lastname: Subotnik
authors.forename: Alex
authors.initials: A
authors.lastname: Sodt
authors.forename: Martin
authors.initials: M
authors.lastname: Head-Gordon
mesh_terms: D000465:Algorithms; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D008956:Models, Chemical