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ADF2017: 2D-TDDFT, Quantum ESPRESSO GUI, NEGF su ... (No replies)

Fedor
6 months ago
Fedor 6 months ago

Dear colleagues,

It's my pleasure to announce the 2017 release of the ADF Modeling Suite. We are thankful for the contributions of our collaborators, which together with the efforts of the SCM team in Amsterdam have led to many useful improvements, for example:

* GUI: interface to Quantum ESPRESSO (and 6.0 binaries), fast building and visualization of large and periodic systems, detailed insight band structures (colored according to orbital momentum - like fat bands) and projected DOS, framework builder for MOFs

* New XC functionals: Perdew’s SCAN meta-GGA and Truhlar’s MN15 are now available in ADF and BAND, libxc updated to 3.0

* Much faster periodic response with TDCDFT, and extension to 2D systems

* NEGF methods in BAND and post-DFTB now supported in GUI

* Much faster periodic DFTB calculations (including dispersion), latest DFTB.org parameters

* Scripting: python 3.5 framework for PLAMS, FlexMD, ASE and the iPython command shell

* ReaxFF improvements: eReaxFF, molecule gun, trajectory analysis

A more complete list of new features in ADF2017: https://www.scm.com/support/release-notes/
To try it out, sign up at http://www.scm.com/free-trial

We always look forward to feedback on existing and desired functionality.

With kind regards,

Fedor Goumans, on behalf of the SCM team



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Ab initio (from electronic structure) calculation of complex processes in materials