Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Direct minimization of electronic structure calculations with
  Householder reflections   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.

7
The categories of this paper are: hep-th
9
The categories of this paper are: nlin
6
The categories of this paper are: astro-ph
14
The categories of this paper are: math-ph
28
The categories of this paper are: alg-geom
35
The categories of this paper are: mtrl-th
34
The categories of this paper are: chem-ph
2
The categories of this paper are: math
13
The categories of this paper are: quant-ph
23
The categories of this paper are: solv-int
36
The categories of this paper are: cmp-lg
25
The categories of this paper are: patt-sol
10
The categories of this paper are: q-bio
1
The categories of this paper are: cs
32
The categories of this paper are: atom-ph
15
The categories of this paper are: nucl-ex