Lattice-like operations and isotone projection sets

By using some lattice-like operations which constitute extensions of ones introduced by M. S. Gowda, R. Sznajder and J. Tao for self-dual cones, a new perspective is gained on the subject of isotonicity of the metric projection onto the closed convex sets. The results of this paper are wide range generalizations of some results of the authors obtained for self-dual cones. The aim of the subsequent investigations is to put into evidence some closed convex sets for which the metric projection is isotonic with respect the order relation which give rise to the above mentioned lattice-like operations. The topic is related to variational inequalities where the isotonicity of the metric projection is an important technical tool. For Euclidean sublattices this approach was considered by G. Isac and respectively by H. Nishimura and E. A. Ok.Comment: Proofs of Theorem 1 and Corollary 4 have been corrected. arXiv admin note: substantial text overlap with arXiv:1210.232

Geometry Optimization of Crystals by the Quasi-Independent Curvilinear Coordinate Approximation

The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. N\'emeth and M. Challacombe, J. Chem. Phys. {\bf 121}, 2877, (2004)] is extended to the optimization of crystal structures. We demonstrate that QUICCA is valid under periodic boundary conditions, enabling simultaneous relaxation of the lattice and atomic coordinates, as illustrated by tight optimization of polyethylene, hexagonal boron-nitride, a (10,0) carbon-nanotube, hexagonal ice, quartz and sulfur at the $\Gamma$-point RPBE/STO-3G level of theory.Comment: Submitted to Journal of Chemical Physics on 7/7/0