Re: [Wien] Exchange energy

lids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Alex [alexanderwie...@gmail.com] Gesendet: Dienstag, 6. Juni 2017 19:43 An: w...@theochem.tuwien.ac.at Betreff: [Wien] Exchange energy Dear all, Anybody could kindly exp

[Wien] Exchange energy

Dear all, Anybody could kindly explain me what below sentence means and how it could be true? "Any gain in the d-p orbitals bond energy is accompanied by a loss in absolute value of exchange energy." Thanks, Alex ___ Wien mailing list Wien@zeus.theoche

[Wien] Exchange energy

Deal all, I remember the below sentence from a paper which unfortunately I can not find it again; It was about a solid constructed by a transition metal(3d) and an element from the p block (probably Ga, Al or B). "Any gain in the d-p bond energy is accompanied by a loss in absolute value of excha

Re: [Wien] exchange energy plot

users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] exchange energy plot Hi,Is it possible to plot exchange potential for comparison? For example, the exchange potential of LSDA, EXX and TBMBJ as it is shown in the Figure-1 of paper "Band gap calculations with Becke-Johnson exchange pote

[Wien] exchange energy plot

Hi, Is it possible to plot exchange potential for comparison? For example, the exchange potential of LSDA, EXX and TBMBJ as it is shown in the Figure-1 of paper "Band gap calculations with Becke-Johnson exchange potential" by F. Tran, P. Blaha and K. Schwarz. Regards, Subrata Jana