In this work, three binary TMC materials, XC (X = Nb, Ta, Ti) are investigated using the Kohn-Sham density functional theory (KS-DFT). In the earlier studies [14,[17], [18], [19], [20], [21], [22], [23], [24], [25], [26]] on the selected carbides, structural, elast...
This paper first presents the fixed-node diffusion and reptation quantum Monte Carlo (QMC) assessment of density functional theory (DFT) description of weak molecular interactions within several exchange-correlation (XC) approximations. The case of Benzene-molecule complex was studied with a number of...
Infrared and DFT Investigations of the XC≡ReX3 and HC≡ReX3 Complexes: Jahn—TelIer Distortion and the Methylidyne C—X(H) Stretchin... The XC≡ReX3 complexes (X = F, Cl) are produced by CX4 reaction with laser-ablated Re atoms, following oxidative C-X insertion and x-... Lyon,...
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xc deep neural network (XCNN) with a differentiable DFT Activity Stars 8 stars Watchers 2 watching Forks 4 forks Report repository Releases 1 tags Packages No packages published Contributors 2 mfkasim1 Muhammad Firmansyah Kasim ml-electron-project RNagai Languages Python 100.0% Footer...
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives - dftlibs/xcfun
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