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Introduction to DFTB+

Introduction to DFTB+. Martin Persson Accelrys, Cambridge. Outline. DFTB Why DFTB? Basic theory DFTB Performance DFTB+ in Materials Studio Energy, Geometry, Dynamics, Parameterization Parameterization Basic theory Setting up a parameterization. Why DFTB+. QM vs. CM.

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ELECTRONIC STRUCTURE OF MATERIALS

ELECTRONIC STRUCTURE OF MATERIALS. From reality to simulation and back A roundtrip ticket. Interatomic Potentials. Before we can start a simulation, we need the model ! Interactions between atoms, molecules,… are determined by quantum mechanics:

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513 views • 25 slides

QMC and DFT Studies of Solid Neon

QMC and DFT Studies of Solid Neon. Neil Drummond and Richard Needs TCM Group, Cavendish Laboratory, Cambridge, UK. ESDG meeting, 9 th of November, 2005. Solid Neon. Neon is a noble gas . It has no partially filled shells of electrons.

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243 views • 22 slides

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