Highly Influenced

@inproceedings{Peng2013ALC, title={A Linearly Constrained Least-squares Problem in Electronic Structure Computations}, author={Ni Peng and Homer F. Walker}, year={2013} }

- Published 2013

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 Anderson acceleration (SCF-AA), in which a linearly constrained least-squares problem is… CONTINUE READING