@Article{icces.2008.007.043,
AUTHOR = {Peng  Ni, Homer  Walker},
TITLE = {A Linearly Constrained Least-Squares Problem in \\ Electronic Structure Computations},
JOURNAL = {The International Conference on Computational \& Experimental Engineering and Sciences},
VOLUME = {7},
YEAR = {2008},
NUMBER = {1},
PAGES = {43--50},
URL = {http://www.techscience.com/icces/v7n1/32311},
ISSN = {1933-2815},
ABSTRACT = {One of the fundamental problems in electronic structure calculations is to determine the electron density associated with the minimum total energy of a molecular or bulk system. The total energy minimization problem is often formulated as a nonlinear eigenvalue problem. The most widely used algorithm for solving this type of problem is the self-consistent field (SCF) iteration accelerated by Direct Inversion on the Iterative Subspace (SCF-DIIS), in which a linearly constrained least-squares problem is embedded. We will examine and compare the numerical stability of three different ways to solve this least-squares problem.},
DOI = {10.3970/icces.2008.007.043}
}