Research Activities > Programs > Quantum-Classical Modeling of Chemical Phenomena

Quantum-Classical Modeling of Chemical Phenomena

CSIC Building (#406), Seminar Room 4122.
Directions: home.cscamm.umd.edu/directions


A linear scaling subspace iteration algorithm with optimally localized non-orthogonal wave functions for Kohn-Sham density functional theory

Carlos Garcia-Cervera

UC Santa-Barbara


Abstract:   We present a new linear scaling method for electronic structure computations in the context of Kohn-Sham density functional theory (DFT). The method is based on a subspace iteration, and takes advantage of the non-orthogonal formulation of the Kohn-Sham functional, and the improved localization properties of non-orthogonal wave functions. We demonstrate the efficiency of the algorithm for practical applications by performing fully three-dimensional computations of the electronic density of alkane chains. This is joint work with Weinan E, at Princeton University, and Jianfeng Lu, at the Courant institute.

University of Maryland    

UM Home | Directories | Calendar
Maintained by CSCAMM
Direct questions and comments to

CSCAMM is part of the
College of Computer, Mathematical & Natural Sciences (CMNS)