Release Notes

This document summarizes the changes between successive versions of the NanoDCAL+ code.

NanoDCAL+ 2024.9.0

Build optimizations:

  • Improved performance by up to 20% on tested systems by enabling compiler flags for optimization and using instructions set specific to the target architecture to the build system.

  • Improved build time by addressing expensive compiler optimizations to speed up the compilation.

Documentation and tutorials improvements:

  • Added description for output parameters, variables, and data files.

  • Improved several tutorials to enhance clarity and accuracy.

NanoDCAL+ 2024.4.1

News

Summary of NanoDCAL+ 2024.4.1 improvements

  • Superbuild fix:

Addressed an issue with the ScaLAPACK blacs_gridmap function in the superbuild. This fix ensures more stable and reliable behavior during the real space kpoint grid parallelization process.

  • New Feature:

Added isosurface plotting for local DOS to visualize the electronic structure in 3D.

  • Documentation Updates:

Corrected several documentation errors to improve clarity and accuracy.

NanoDCAL+ 2024.4.0

News

Summary of NanoDCAL+ 2024.4.0 improvements

  • Superbuild rewrite:

NanoDCAL+’s build system has been rewritten from the ground up. The installation process has been significantly enhanced to simplify the setup and ensure that all dependencies and configurations are automatically handled. This new feature eliminates most need for manual intervention and ensures that all components are correctly integrated.

Enhanced Installation Process:

  • A CMake superbuild has been implemented to significantly simplify the setup.

  • The dependencies and configurations required for installation are now automatically handled.

  • All components are ensured to be correctly integrated without the need for manual intervention.

  • Build Improved dependency build speed.

  • Upgrade default version on HDF5, FFTW, LIBXC and ELPA.

The installation documenation has ben updated to reflect these changes. You can find the updated installation documentation here.

  • AI-relaxer:

    • The AI-relaxer (CHGNet) is an Artificial Intelligence-driven tool designed to efficiently relax the scattering region of two-probe systems. It leverages the pretrained universal neural network potential, CHGNet,to accurately predict atomic forces and energies, facilitating the structural relaxation process using the Atomic Simulation Environment (ASE). This method significantly enhances the efficiency of two-probe device simulations, often completing relaxations in just a few minutes, and provides tools for visualizing the total energy and relaxation trajectory of the central region, which plays a crucial role in determining transport properties.

  • Pseudopotential preference feature:

    • The new pseudopotential preference feature is designed to accommodate the latest pseudopotential-atomic orbital database, offering users the flexibility to choose their preferred pseudopotential type, XC type, and precision for basis sets, thereby enhancing the customization and accuracy of atomistic simulations.

More to come soon!

NanoDCAL+ 2023.9.0

News

  • Photocurrent module This approach employs quantum transport equations based on nonequilibrium Green’s functions. It expands on the real-space basis where the first Born approximation on the electron-photon (e-ph) interaction is. It includes the electronic Hamiltonian description.

    See the input reference for the possible parameters and results.

  • Tutorial calculating the scattered waves in a carbon chain.

  • Tutorial calculating the real space wavefunctions.

  • Tutorial simulating a silicon p-n junction.

  • Tutorial calculations for spin-orbit coupling (SOC) and the iso-surface at a given energy value.

  • Tutorial transport property of a graphene for spintronic devices.

  • Licenser NanoDCAL+ now supports a larger range of installation options. From a single computer to an offline supercomputer cluster*, we have you covered.

  • Paste the license file lic in .nanoacademic/NANODCALPLUS or set the environment variable NANODCALPLUS_LICENSE_PATH to the full path to the license.lic file.

Changes

  • Calculator binaries NanoDCAL+ calculators are consolidated into a single binary nanodcalplus. Changed the TwoProbe calculator interface. It can now be initialized as: dev = TwoProbe(left=left, center=center, right=right, transport_axis=2) Improved documentation. Fixed typos, updated content and added sections.

  • MPI NanoDCAL+ now supports OpenMPI, MPICH, MVAPICH2. use the option -Dmpi_provider to specify which MPI distribution you would like to use.

  • Build Improved dependency build speed. Add DFTD3 installer. Upgrade default version on HDF5, OpenBLAS, ScaLAPACK, ELPA. Add –compiler option allowing to compile dependencies with gcc and intel.

Bugfix

  • Fixed serialization of Quantity objects into a dictionary format.

  • Fixed duplicate basis sets. It is now defined in solver.basis.type and sys.basis.

  • Fixed the defined fcell attribute for the Cell