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www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper1/node11.html22 Sep 1999: M. Abramowitz and I. Stegun, Handbook of Mathematical Functions (Dover, New York, 1965). ... 535-545 (Interscience Publishers, New York, 1953). Peter Haynes. -
6. Non-local pseudopotential
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper1/node6.html22 Sep 1999: The surface integral in equation (32) is evaluated by first rotating the coordinate system so that the new. ... In the new coordinate system, the surface integral is written in terms of a one-dimensional integral. -
1. Introduction
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper1/node1.html22 Sep 1999: and there has therefore been considerable interest in developing new schemes for performing these calculations in which the computational effort and memory required also scale linearly: so-called. ... With this new choice of basis, the matrix-elements of -
Main paper
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper3/node1.html22 Sep 1999: The method is clearly inefficient, since all of the information from previous function and gradient evaluations is ignored when calculating new search directions. ... 4, minimization using this new expression for. yields the same results as plotted in Fig
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