In this paper a novel approach for matrix manipulation and indexing is proposed .Here the elements in a row of matrix are designated by numeric value called ‘permutation index’ followed by the elements of the row being randomised. This is done for all the rows of the matrix and in the end the set of permutation indices are put in the parent matrix and random locations depending on a pre decided...

It is well known that the kinetic exchange interaction between single-occupied magnetic orbitals (s-s) is always antiferromagnetic, while between single- and double-occupied orbitals (s-d) is always ferromagnetic and much weaker. Here we show that the exchange interaction between strongly anisotropic doublets of lanthanides, actinides and transition metal ions with unquenched orbital momentum c...

We report on the implementation and initial applications of an integral-driven algorithm of the configuration-selecting multireference configuration interaction method for massively parallel architectures with distributed memory. The transition-residue based matrix element evaluation allows the treatment of Hilbert spaces of 10 determinants, correlating up to 50 electrons. We demonstrate the sc...

T he periodic table continues to evolve, as it has since the publication of the first widely recognized periodic table by Dmitri Mendeleev in 1869. There have been over 700 versions of the table of elements to date [1], with elements regularly being added, filling empty blocks of the table. An example is the late 19th century addition of a new column (group) of elements, the noble gases, by Wil...

Consider the powers of a square matrix A of order n in bottleneck algebra, where addition and multiplication are replaced by the max and min operations. The powers are periodic, starting from a certain power AK . The smallest such K is called the exponent of A and the length of the period is called the index of A. Cechlárová has characterized the matrices of index 1. Here we consider the case w...

Minyoung Lee and Alan J. H. McGaughey Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA (Received 2 February 2011; published 29 April 2011) The energetics and kinetics of the c(2 × 2) to (2√2 ×√2)R45◦ missing-row reconstruction transition on the Cu(100) surface are investigated using density functional theory calculations. First, oxygen-molecu...