Direct minimization of electronic structure calculations with Householder reflections

Details Direct minimization of electronic structure calculations with Householder reflections Direct minimization of electronic structure calculations with Householder reflections

2012-04-05

arxiv.org/abs/1204.1204v1

Physics

Computational Physics

15 pages, 5 figures

Scientific paper

We consider a minimization scheme based on the Householder transport operator for the Grassman manifold, where a point on the manifold is represented by a m x n matrix with orthonormal columns. In particular, we consider the case where m >> n and present a method with asymptotic complexity mn^2. To avoid explicit parametrization of the manifold we use Householder transforms to move on the manifold, and present a formulation for simultaneous Householder reflections for S-orthonormal columns. We compare a quasi-Newton and nonlinear conjugate gradient implementation adapted to the manifold with a projected nonlinear conjugate gradient method, and demonstrate that the convergence rate is significantly improved if the manifold is taken into account when designing the optimization procedure.

Affiliated with

Also associated with

No associations

Rating

Direct minimization of electronic structure calculations with Householder reflections does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Direct minimization of electronic structure calculations with Householder reflections, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Direct minimization of electronic structure calculations with Householder reflections will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-212790