The computational cost of DFT calculations typically scales as O(N^3), where N represents the number of atoms or electrons, imposing a practical limit on the system size. What is the maximum number of atoms you have successfully handled? (no PBC allowed)
Anonymous Poll
11%
Never more than 30
20%
More than 50
15%
more than 100
13%
More than 150
12%
More than 200
10%
More than 300
18%
More than 400
🚀 New Release Announcement: NWChem 7.2.3 is Now Available!
We are excited to announce the release of NWChem 7.2.3 with several new features and improvements:
🔹 Element Support Extended: Now includes support for elements up to Z=120.
🔹 IMOM Added: The Initial Maximum Overlap Method (IMOM) is now implemented.
🔹 Build System Updates: Reworked makefile structure for compatibility with GNU make 4.4.
🔹 Python Interface Fixes: Enhanced stability and functionality for Python integrations.
🔹 Improved Cleanup: No need for USE_MPI during make clean.
🔹 Compiler Compatibility: Updated compiler support for improved performance and compatibility.
🔹 TDDFT Bug Fix: Resolved issue with VEM in TDDFT calculations.
🔹 Localization Updates: Enhancements for IBO and Pipek-Mezey localization methods.
https://github.com/nwchemgit/nwchem/releases/tag/v7.2.3-release
We are excited to announce the release of NWChem 7.2.3 with several new features and improvements:
🔹 Element Support Extended: Now includes support for elements up to Z=120.
🔹 IMOM Added: The Initial Maximum Overlap Method (IMOM) is now implemented.
🔹 Build System Updates: Reworked makefile structure for compatibility with GNU make 4.4.
🔹 Python Interface Fixes: Enhanced stability and functionality for Python integrations.
🔹 Improved Cleanup: No need for USE_MPI during make clean.
🔹 Compiler Compatibility: Updated compiler support for improved performance and compatibility.
🔹 TDDFT Bug Fix: Resolved issue with VEM in TDDFT calculations.
🔹 Localization Updates: Enhancements for IBO and Pipek-Mezey localization methods.
https://github.com/nwchemgit/nwchem/releases/tag/v7.2.3-release
GitHub
Release NWChem 7.2.3 · nwchemgit/nwchem
The NWChem 7.2.3 release is now available.
Documentation available at
https://nwchemgit.github.io/
Please use the Github Issues feature to file bugs, feedback, etc ... at
https://github.com/nwchemg...
Documentation available at
https://nwchemgit.github.io/
Please use the Github Issues feature to file bugs, feedback, etc ... at
https://github.com/nwchemg...
🔥4👍2
Which of the following is a key difference between the PBE and PBEsol (PBE for solids) exchange-correlation functionals regarding their treatment of the gradient expansion?
Anonymous Quiz
23%
PBEsol includes higher-order gradient terms neglected in PBE.
11%
PBEsol adjusts parameters to improve surface energies by enhancing exchange.
18%
PBEsol restores the second-order gradient expansion for exchange over PBE's design.
17%
PBEsol modifies the correlation functional to include van der Waals interactions.
30%
PBEsol introduces empirical parameters to fit solid-state properties.