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DFTB+ Recipes

Introduction
Basic usage
Extended tight binding
Molecular dynamics
Solvation effects
Graphene defect calculations
- Electronic structure of 2D carbon materials
Linear response excitations
Electronic dynamics
Parallel usage of DFTB+
Property calculations
- Phonon calculations with phonopy
- Reaction barriers
REKS
Electron transport
Boundary conditions
- Helical geometries
- Semi-infinite structures
Reaction path search
Interfaces with other codes
Licence
Bibliography

Repository
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Parallel usage of DFTB+

Parallel usage of DFTB+#

Introduction
Theoretical parallel scaling
Compiling the code
Benchmarking and scalability

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Ehrenfest dynamics

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Introduction

By DFTB+ developers group

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