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Bibliography
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper11/node10.html31 Oct 2002: 72, 1240 (1994). 20. -
Total energy optimisation
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper11/node3.html31 Oct 2002: 20). We choose to carry out the total energy minimisation in two nested loops, in a fashion similar to the ensemble DFT method of Marzari et al. ... but we also impose the electron number and idempotency constraints (19) and (20). -
Localised spherical-wave basis set for O(N) total-energy…
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper1/25 Oct 2002: PACS numbers: 71.10.x, 71.20.Ad.. -
Material design from first principles: the case of boron nitride…
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper13/28 Oct 2002: PACS: 71.20.Rv, 61.82.Pv, 71.15.Mb, 71.15.Hx.. -
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
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