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
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
GitHub
Release CP2K v2023.2 · cp2k/cp2k
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)
RT...
GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added (#2848)
RT...
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New property of hydrogen predicted
https://phys.org/news/2023-08-property-hydrogen.html
https://phys.org/news/2023-08-property-hydrogen.html
phys.org
New property of hydrogen predicted
Hydrogen is the most common element in the universe. It determines the properties of stars and planets and is crucial for life on Earth—not least because of its role in climate-neutral energy supply. ...
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
https://www.chemistryworld.com/news/algorithm-out-of-googles-deepmind-finesses-dft-calculations/4014939.article
Chemistry World
Algorithm out of Google’s DeepMind finesses DFT calculations
Machine learning creates algorithm that avoids large errors in solutions to certain problems
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Lanzhou University DFT Analysis Says Oxygen is the Key for Quality Superconducting in LK99 - Recommends Annealing in Oxygen | NextBigFuture.com
https://www.nextbigfuture.com/2023/08/lanzhou-university-dft-analysis-says-oxygen-is-the-key-for-quality-superconducting-in-lk99-recommends-annealing-in-oxygen.html
https://www.nextbigfuture.com/2023/08/lanzhou-university-dft-analysis-says-oxygen-is-the-key-for-quality-superconducting-in-lk99-recommends-annealing-in-oxygen.html
NextBigFuture.com
Lanzhou University DFT Analysis Says Oxygen is the Key for Quality Superconducting in LK99 - Recommends Annealing in Oxygen | …
Lanzhou University researchers analysis on improving the superconducting of LK99 with more oxygen. They conclude that the hybridization between the Cu
🔓 Open Access — Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysis
https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.27184?campaign=woletoc
https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.27184?campaign=woletoc
Wiley Online Library
Understanding chemistry with the symmetry‐decomposed Voronoi deformation density charge analysis
Follow the charges! The symmetry-decomposed Voronoi deformation density (VDD) method quantifies the charge flow associated with chemical bonding: (1) per atom; (2) per interaction type, that is, Paul...
Science Talks Lecture 69: First Principle Computational Chemistry: From ...
https://youtube.com/watch?v=dx_quy2v7TU&feature=share
https://youtube.com/watch?v=dx_quy2v7TU&feature=share
YouTube
Science Talks Lecture 69: First Principle Computational Chemistry: From molecules to Materials
ACS Science Talks features a series of lectures by many researchers in different diverse fields of chemistry from around the world. In this video, Professor Sourav Pal will give a presentation on First Principle Computational Chemistry: From molecules to…
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How Quantum Mechanics Predicts All The Elements
https://youtube.com/watch?v=tq_y1qOmUBE&feature=share
https://youtube.com/watch?v=tq_y1qOmUBE&feature=share
YouTube
How Quantum Mechanics Predicts All The Elements
Signup for your FREE trial to Wondrium here: http://ow.ly/dSdf30rNQ6w - Be sure to check out, "Understanding the Periodic Table" by Prof. Ron Davis - I highly recommend it!
References for further study:
Chart of shell structure of all atoms: https://tin…
References for further study:
Chart of shell structure of all atoms: https://tin…
Study discovers pairing of electrons in artificial atoms, a quantum state predicted more than 50 years ago
https://phys.org/news/2023-08-pairing-electrons-artificial-atoms-quantum.html
https://phys.org/news/2023-08-pairing-electrons-artificial-atoms-quantum.html
phys.org
Study discovers pairing of electrons in artificial atoms, a quantum state predicted more than 50 years ago
Researchers from the Department of Physics at Universität Hamburg, observed a quantum state that was theoretically predicted more than 50 years ago by Japanese theoreticians but so far eluded detection. ...
Deciphering the molecular dynamics of complex proteins
https://phys.org/news/2023-08-deciphering-molecular-dynamics-complex-proteins.html
https://phys.org/news/2023-08-deciphering-molecular-dynamics-complex-proteins.html
phys.org
Deciphering the molecular dynamics of complex proteins
Which structures do complex proteins adopt in solution? Konstanz biophysicists answer this question using the example of ubiquitin dimers as well as a new combination of high-resolution NMR spectroscopy ...
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(OPEN ACCESS) - Roadmap on electronic structure codes in the exascale era
—
Exascale computing promises to provide immense computing power for electronic structure calculations— but are current codes prepared to take full advantage of the benefits? This paper provides an overview of 14 electronic structure software packages: where they are now, where they plan to be in five years, and how they plan to adapt to the challenges and reap the rewards of new exascale computing infrastructure.
https://iopscience.iop.org/article/10.1088/1361-651X/acdf06
—
Exascale computing promises to provide immense computing power for electronic structure calculations— but are current codes prepared to take full advantage of the benefits? This paper provides an overview of 14 electronic structure software packages: where they are now, where they plan to be in five years, and how they plan to adapt to the challenges and reap the rewards of new exascale computing infrastructure.
https://iopscience.iop.org/article/10.1088/1361-651X/acdf06
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Theorists Keep Finding Paths to Superconductivity When Analyzing LK99 | NextBigFuture.com
https://www.nextbigfuture.com/2023/08/theorists-keep-finding-paths-to-superconductivity-when-analyzing-lk99.html
https://www.nextbigfuture.com/2023/08/theorists-keep-finding-paths-to-superconductivity-when-analyzing-lk99.html
NextBigFuture.com
Theorists Keep Finding Paths to Superconductivity When Analyzing LK99 | NextBigFuture.com
Kings College of London and University of Colorado researchers looked at LK99 by going beyond density function theory analysis with a different analytic
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Scientists confirm decades-old theory of non-uniform distribution of electron density in aromatic molecules
https://phys.org/news/2023-08-scientists-decades-old-theory-non-uniform-electron.html
https://phys.org/news/2023-08-scientists-decades-old-theory-non-uniform-electron.html
phys.org
Scientists confirm decades-old theory of non-uniform distribution of electron density in aromatic molecules
Scientists from the Institute of Organic Chemistry and Biochemistry Prague, the Institute of Physics of the Czech Academy of Sciences, and Palacký University Olomouc, have once again successfully uncovered ...
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Atomistica.online – web application for generating input files for ORCA (and others) molecular modelling package made with the Anvil platform
https://atomistica.online/
https://atomistica.online/
atomistica.online
Home - atomistica.online
ATOMISTICA Scientific and commercialSoftware development Choose atomistica solutions Atomistica – Scientific Online and desktop applications for atomistic calculations completely FREE for non commercial academic purposes Atomistica – Commercial Atomistica…
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Scientists synthesize new organometallic 'sandwich' compound capable of holding more electrons
https://phys.org/news/2023-09-scientists-organometallic-sandwich-compound-capable.html
https://phys.org/news/2023-09-scientists-organometallic-sandwich-compound-capable.html
phys.org
Scientists synthesize new organometallic 'sandwich' compound capable of holding more electrons
Organometallic compounds, molecules made up of metal atoms and organic molecules, are often used to accelerate chemical reactions and have played a significant role in advancing the field of chemistry.
Mistranslation of Newton's First Law Discovered after Nearly 300 Years - Scientific American
https://www.scientificamerican.com/article/mistranslation-of-newtons-first-law-discovered-after-nearly-300-years/
https://www.scientificamerican.com/article/mistranslation-of-newtons-first-law-discovered-after-nearly-300-years/
Scientific American
Mistranslation of Newton’s First Law Discovered after Nearly 300 Years
A new interpretation of Isaac Newton’s writings clarifies what the father of classical mechanics meant in his first law of motion
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