A fast, precise, and flexible DFT code for ab-initio atomistic simulation

Open source software for innovative research of materials and
macro-molecular systems at the nanoscale

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With BigDFT, atomistic modeling is more powerful and accessible

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Versatile and flexible solutions for in-silico characterization of challenging materials and bio-systems


Wavelets form a flexible, systematic and accurate basis set on an adaptive mesh.
Their features are the origin of the outstanding properties of the code.

Linear scaling

The accurate and robust linear scaling approach implemented in BigDFT provides a computational technique for efficient calculations in systems with thousands of atoms.

Boundary conditions

BigDFT offers calculations for periodic systems, surfaces, wires, and isolated molecules. Implicit electrostatic solvents are also available in the isolated directions.


BigDFT allows to partition automatically large systems into fragments and to evaluate
associated fragment quantities, such as charges, dipoles or interaction strengths.

Resources for users and developers

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Platforms integrating BigDFT

Nextmol is a cloud-based platform for the design of new chemicals through molecular modeling and artificial intelligence

AiiDA is an open-source Python infrastructure to help researchers with automating, managing, persisting, sharing and reproducing the complex workflows associated with modern computational science and all associated data.

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