QuantumWise and the Theory Department of the Fritz Haber Institute (FHI) of the Max Planck Society jointly now offer a complete software solution that integrates the all-electron calculation engine FHI-aims and Virtual NanoLab, the efficient and intuitive graphical user interface for atomistic simulations from QuantumWise.

FHI-aims is an all-electron LCAO code for efficient high-accuracy DFT-calculations with advanced exchange-correlation methods like HSE and many-body perturbation theory. It has been tested with system sizes of 1000s of atoms and is highly parallelized. It can be used to perform efficient all-electron modeling of molecules, clusters, surfaces, interfaces and bulk materials.

Running all-electron calculations has never been easier! The integrated Virtual NanoLab/FHI-aims package enables you to easily and accurately simulate properties like total energies, band structures, density of states, and more. Virtual NanoLab gives you a long list of tools to build structures, generate input scripts and run calculations, as well as to analyze and visualize the results.


 

 

What you get

The combination of Virtual NanoLab (VNL) and FHI-aims provides superior ease of use for accurate and efficient all-electron calculations. You will get the full range of functionality in FHI-aims (including the source code), and all the features of Virtual NanoLab which gives a convenient end-to-end user experience.

FHI-aims VNL 2

aims logo 300x300    

All-electron calculation engine by FHI-aims

  • All-electron LCAO code for efficient high-accuracy bulk DFT-calculations
  • Advanced exchange-correlation methods like HSE, meta-GGA, non-local DFT, many-body perturbation theory, and self-consistent GW
  • van der Waals corrections
  • Tested with system sizes of 1000s of atoms
  • Highly parallelized
  • Numeric atom-centered basis sets for elements 1-102, systematic convergence using long-range, and accurate basis sets
  • Dipole corrections for surface slab calculations
  • Non-relativistic and scalar relativistic total energies
  • Structure optimization, forces, and stress
  • Charged excitations (GW, currently for non-periodic systems)
  • Empty sites for counterpoise-corrected binding energies
  • Free-energy methods
  • Output: electron densities, Kohn-Sham orbitals, band structures, densities of states, ...
  • Default settings for the most important numerical choices
  • For a full feature list visit the FHI-aims website
Video FHI

Virtual NanoLab for an efficient and intuitive work-flow

  • Graphical user interface
  • Build atomic structures easily using the 3D builder
  • Interactive scripting interface - no need for manual editing of input files
  • Integrated sequential workflow
  • Job Manager for submitting calculations on a cluster directly in Virtual NanoLab
  • Analysis tools and visualization, right at your fingertips
  • More information about Virtual NanoLab

Resources

FHI-aims website (Opens in a new window)

Tutorials for FHI-aims calculations

A license for Virtual NanoLab/FHI-aims also gives access to the FHI-aims forum "aimsclub" and to the source code.

 

Try it

A license for FHI-aims is included when you download Virtual NanoLab and ATK. If you are already using Virtual NanoLab you must apply for a trial license to get started with FHI-aims.

download btn2

Purchasing

Interested in buying a license for FHI-aims/Virtual NanoLab? Send us your contact information and we will get back to you.

Go to contact form.

Industrial licenses for FHI-aims can only be purchased from QuantumWise A/S, and only as a full package including Virtual NanoLab.