deMonNano

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About deMonNano

deMonNano is a software package to perform density functional theory based tight binding calculations (DFTB), a simplified DFT scheme. The use of a minimal atomic basis and parameterized integrals allows for a computational cost similar to that of semi-empirical tight binding schemes, while its DFT grounding allows for better transferability. In particular, DFTB is well suited to describe chemical reactivity in large systems or to perform long molecular dynamics/Monte Carlo explorations at a low computational cost. deMonNano contains several original features particularly well adapted to describe atomic and molecular clusters.

Project leader and contact person : M. Rapacioli

Present and former developers : M. Rapacioli, T. Heine, L. Dontot, M. Yusef Buey, E. Posenitskiy, N. Tarrat, P. Guibourg, F. Spiegelman, F. Louisnard, C. Marti, J. Cuny, M. Morinière, C. Dubosq, S. Patchkovskii, J. Frenzel, E. Michoulier, H. Duarte, L. Zchekhov, D. Salahub

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