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Bibliography
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper8/node7.html31 Oct 2002: Johns Hopkins University Press, Baltimore, 1996). 24. -
Density-functional calculations
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper8/node3.html31 Oct 2002: Next: Results of the calculations Up: First-principles density-functional calculations using Previous: Origin of the basis.. Density-functional calculations. The Kohn-Sham (KS) equation for an. -electron system is[. (6). where. are the KS -
Bibliography
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper7/node2.html28 Oct 2002: R. T. Paine and L. G. Sneddon, CHEMTECH 24, 29 (1994). -
Energetics
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper13/node5.html28 Oct 2002: BN systems. Benzene. 2.24. 1.99. Borazine. PPV. 2.22. 1.98. PVB. PPP. -
Bibliography
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper13/node11.html28 Oct 2002: Springborg M 2001 Chem. Phys. Lett. 339, 389. 24. ... Paine RT and Sneddon LG 1994 CHEMTECH 24 29. 35. -
Introduction
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper13/node1.html28 Oct 2002: Next: Why boron nitride polymers? Up: Material design from first Previous: Material design from first. Introduction. Recent advances in synthesis and nanofabrication technologies have dramatically broadened the range of materials that can be -
The NGWF pseudopotential plane-wave method in practice
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper11/node5.html31 Oct 2002: The equilibrium bond length for this case differs by 3.34% from CASTEP, as compared to -1.24% for the. -
The FFT box technique
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper11/node4.html31 Oct 2002: In the same way, the calculation of the total energy gradient with respect to the NGWF expansion coefficients of equation (24) can be calculated in the FFT box provided we use ... Therefore all we have to do is to substitute. of equation (24) by. -
Total energy optimisation
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper11/node3.html31 Oct 2002: 24). where. is the weight associated with each grid point. Here a contravariant-to-covariant tensor correction is needed when this gradient is used to calculate the search direction during a ... restricted to its spherical region. For this reason in -
Bibliography
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper11/node10.html31 Oct 2002: J. Quantum Chem. 65, 453 (1997). 24.
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