CDFT Ruhalin ( 27 Oct 2015 - 11 Nov 2015 ).pdf
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7/21/2019 CDFT Ruhalin ( 27 Oct 2015 - 11 Nov 2015 ).pdf
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![Constrained DFT (CDFT) in CP2K2018_user_meeting:cp2...• Approximate electronic coupling withCDFT Kohn-Sham determinants after orthogonalization [5] tij≈ ´CDFT i * KS ´CDFT j](https://img.pdfslide.us/doc/110x75/5f714beffac757466d5f289b/constrained-dft-cdft-in-cp2k-2018usermeetingcp2-a-approximate-electronic.jpg)
