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DFT-FE

Scientific models · by DFT-FE

Open-source C++ code for pseudopotential and all-electron DFT calculations using adaptive finite-element discretization, supporting periodic, non-periodic, and semi-periodic boundary conditions on massively parallel many-core and hybrid CPU-GPU architectures.

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What it does

Open-source C++ code for pseudopotential and all-electron DFT calculations using adaptive finite-element discretization, supporting periodic, non-periodic, and semi-periodic boundary conditions on massively parallel many-core and hybrid CPU-GPU architectures.

  • Large-scale pseudopotential and all-electron DFT calculations
  • Ground-state energy and force computation
  • Geometry optimization
  • Ab-initio molecular dynamics
  • Nudged elastic band transition-state calculations
  • Band-structure, DOS, and PDOS computation
Category
Scientific models
Built for
Real estate and construction, Energy and utilities
Users
Computational materials science researchers, First-principles DFT simulation users
Public API
Not offered
Deployment
Self-hosted

Not yet disclosed: platforms, languages and support channels.

Pricing

Pricing isn't published

DFT-FE doesn't list prices publicly. Ask them for a quote.

Security and compliance

No security details published yet

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