GAMESS - June 30, 2023 R1 Public Release

A new public release of GAMESS is now available on the distribution server: https://www.msg.chem.iastate.edu/GAMESS/download.html

Release notes are now distributed with the source: $GMS_DIR/RELEASE.md (it is a markdown file - view with a markdown viewer or any text editor).

THE LIST OF NEW FEATURES IS HUGE!

Please use our public issue tracker to report any problems: https://github.com/gms-bbg/gamess-issues

Machine learning enables accurate electronic structure calculations at large scales for material modeling
https://phys.org/news/2023-07-machine-enables-accurate-electronic-large.html

New hydrodynamic theory helps to understand the correlation of ions
https://phys.org/news/2023-07-hydrodynamic-theory-ions.html

The 'Most Precise Measurement Yet' of an Electron's Dipole Moment Has Just Been Taken : ScienceAlert
https://www.sciencealert.com/the-most-precise-measurement-yet-of-an-electrons-dipole-moment-has-just-been-taken

A New Experiment Casts Doubt on the Leading Theory of the Nucleus - Nautilus
https://nautil.us/a-new-experiment-casts-doubt-on-the-leading-theory-of-the-nucleus-352026/

MIT Researchers Have Developed a Unified Framework that Uses Machine Learning to Simultaneously Predict Molecular Properties and Generate New Molecules Using Only a Small Amount of Data for Training - MarkTechPost
https://www.marktechpost.com/2023/07/11/mit-researchers-have-developed-a-unified-framework-that-uses-machine-learning-to-simultaneously-predict-molecular-properties-and-generate-new-molecules-using-only-a-small-amount-of-data-for-training/

Now the excellent semi-empirical method GFN2-xTB has spin-polarized capabilities. Truly exciting news!

Read the paper: https://doi.org/10.1002/jcc.27185

The central role of density functional theory in the AI age | Science
https://www.science.org/doi/10.1126/science.abn3445

Researchers develop open-source software to speed up quantum research
https://phys.org/news/2023-06-open-source-software-quantum.html

Scientists Successfully Produce Slow Electrons in a Solution
https://scitechdaily.com/scientists-successfully-produce-slow-electrons-in-a-solution/

Scientists Have Developed the Whitest White Paint Ever Made—So Reflective It Can Cool Surfaces
https://news.artnet.com/art-world/scientists-have-developed-the-whitest-white-paint-ever-made-so-reflective-it-can-cool-surfaces-2338779

Postdoctoral Fellowship in India for Indian citizen

If you have defended or submitted your PhD thesis and have experience in DFT and MD simulations or Machine learning techniques, and want to pursue postdoctoral research in India, write to me ( Dr. Sarbani Ghosh: sarbani.ghosh@pilani.bits-pilani.ac.in) by 31st July. The screening will be started immediately.

PhD in Out-of-equilibrium and strongly correlated quantum matter

A Ph.D. position, starting in October 2023, on out-of-equilibrium and strongly correlated systems is available at the Department of Physics of the University of Salerno, Italy in the group of Prof. Adolfo Avella.

The research project regards the development and the application of novel theoretical methodologies for the analytical study and the numerical simulation of the optical (differential transient reflectivity, absorption, and transmission) and the spectroscopical (Tr-ARPES) response of real quantum materials brought out-of-equilibrium in pump-probe and/or electromagnetic cavity experimental setups. The main objective is to describe and understand the out-of-equilibrium behavior and time evolution of photo-injection processes, unconventional superconductivity, topological behavior, and strong correlations in prototypical semiconductors and transition-metal oxides for application in future electronics. The research project is carried out in close connection with a few teams of very excellent experimentalists in the field of ultrafast out-of-equilibrium solid-state physics.

Candidates should have adequate theoretical and/or computational physics skills, particularly for strongly-correlated and out-of-equilibrium systems [e.g. (non-equilibrium) Green's functions].

Application Deadline 18/08/2023

Please, send CV and expression of interest to:
Prof. Adolfo Avella
https://docenti.unisa.it/adolfo.avella
Dipartimento di Fisica "E.R. Caianiello"
Università degli Studi di Salerno
Italy

Physicists achieve breakthrough in Monte Carlo computer simulations
https://phys.org/news/2023-07-physicists-breakthrough-monte-carlo-simulations.html

CP2K v2023.2 is available

The second CP2K release of the year is available bringing several new features for PBC computational chemistry:
* GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling (#2639, #2831)
* GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added (#2848)
* RTP: TD Field Velocity gauge and projection TD-MOs (#2623, #2744)
* RTP: Linear density delta kick and restart (#2543)
* RTP: Enabled ADMM with GAPW (#2729)
* Implementation of the NVPT for APTs and AATs in velocity form (#2568, #2561)
* Intrinsic Atomic Orbitals (#2707)
* Machine Learning: Add PyTorch interface, Nequip and Allegro models (#2420, #2528, #2722)
* k-points: Implementation of the DIIS/Diag. solver (#2721)
* TDDFPT: SOC absorption (#2859)
* GAPW triplet excitation energies and forces (#2837, #2861)
* EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780)
* Add cell symmetry HEXAGONAL_GAMMA_120 (#2758)
* Grid: Rename backends, change default to CPU (#2772, #2775, #2778)
* Grid: Enable GPU acceleration for large basis sets (#2787, #2793)
* FM: Add experimental support for NVIDIA cuSOLVERMp (#2860)
* Regtesting: Add --smoketest option (#2501)
* Add support for MPI Fortran 2008 bindings (#2486)
* Add support for Apptainer/Singularity containers (README)

https://github.com/cp2k/cp2k/releases/tag/v2023.2

Chile DFT Analysis of LK-99 Superconductor | NextBigFuture.com
https://www.nextbigfuture.com/2023/08/chile-dft-analysis-of-lk-99-superconductor.html

New property of hydrogen predicted
https://phys.org/news/2023-08-property-hydrogen.html

Algorithm out of Google’s DeepMind finesses DFT calculations | Research | Chemistry World
https://www.chemistryworld.com/news/algorithm-out-of-googles-deepmind-finesses-dft-calculations/4014939.article