deMonNano

Official web page : https://demon-nano.ups-tlse.fr

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.

People involved at LCPQ

• M. Rapacioli

• L. Dontot

• M. Yusef Buey

• E. Posenitskiy

• F. Spiegelman

• P. Guibourg

• C. Dubosq

• A. Scemama

• V. Milia

• J. Cuny

• E. Michoulier

• F. Louisnard

• M. Morinière

• C. Marti

Contact

mathias.rapacioli « at » irsamc.ups-tlse.fr

Associated publications

Mathias Rapacioli, Maysa Yusef Buey, and Fernand Spiegelman. Addressing electronic and dynamical evolution of molecules and molecular clusters : DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons. Phys. Chem. Chem. Phys., 26 :1499–1515, 2024. Doi : https://dx.doi.org/10.1039/D3CP02852F

Fernand Spiegelman, Nathalie Tarrat, Jérôme Cuny, Leo Dontot, Evgeny Posenitskiy, Carles Martí, Aude Simon, and Mathias Rapacioli. Density-functional tight-binding : basic concepts and applications to molecules and clusters. Advances in Physics : X, 5(1) :1710252, 01 2020 Doi : https://doi.org/10.1080/23746149.2019.1710252

Anthony Scemama and Nicolas Renon and Mathias Rapacioli. A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding, Journal of Chemical Theory and Computation  10  2344–2354  (2014). Doi : http://dx.doi.org/10.1021/ct500115v