🚀 CP2K 2024.2 Was Just Released! 🚀
🔔 New Features 🔔
📘 Expanded Methods Section: Many new pages added to the manual.
💥 ECP Nuclear Gradients
📚 New Basis Sets
🧬 TDA Kernel Methods
🔬 Bethe Salpeter Equation for Molecules
📈 Stress Prediction in NequIP & Allegro
🌐 GW for Small Unit Cells with Full k-Points
⚡️ Hedin Shift for G0W0
🔄 i-PI Server Functionality
🛠 Infrastructure for Kpoint Symmetries
📦 New Libraries 📦
🤖 Machine Learning with the DeePMD-kit
💎 Dispersion Correction with the DFTD4 Library
🖥 GPU Support via OpenCL
⚠️ Breaking Changes ⚠️
🆙 Increased ScaLAPACK Default Block Size to 64
❌ Removed BROYDEN_MIXING_NEW Option
🗑 Removed KP_RI_EXTENSION_FACTOR Keyword
⛔️ Marked Support for QUIP and PEXSI as Deprecated
🐞 Fixes 🐞
🎯 Fixed Oscillator Strength for TDDFT+SOC
🛡 Optimized External Potential Parsing
🧾 PWDFT: Band Gap & Total Energy Printout
🔧 Fixed Bug in Screening of HFX Derivatives
🔍 Fixed Bug in Printout of Eigenvalues & Eigenvectors
🧪 Improved Element Comparison in Reftraj
⚙️ Allegro: Fixed Parallelization with Virials
📂 FFTW: Fixed Import/Export Wisdom File
🌟 Stay updated and explore the new capabilities! 🌟
🔗 Check out the full release details here: https://github.com/cp2k/cp2k/releases/tag/v2024.2
🔔 New Features 🔔
📘 Expanded Methods Section: Many new pages added to the manual.
💥 ECP Nuclear Gradients
📚 New Basis Sets
🧬 TDA Kernel Methods
🔬 Bethe Salpeter Equation for Molecules
📈 Stress Prediction in NequIP & Allegro
🌐 GW for Small Unit Cells with Full k-Points
⚡️ Hedin Shift for G0W0
🔄 i-PI Server Functionality
🛠 Infrastructure for Kpoint Symmetries
📦 New Libraries 📦
🤖 Machine Learning with the DeePMD-kit
💎 Dispersion Correction with the DFTD4 Library
🖥 GPU Support via OpenCL
⚠️ Breaking Changes ⚠️
🆙 Increased ScaLAPACK Default Block Size to 64
❌ Removed BROYDEN_MIXING_NEW Option
🗑 Removed KP_RI_EXTENSION_FACTOR Keyword
⛔️ Marked Support for QUIP and PEXSI as Deprecated
🐞 Fixes 🐞
🎯 Fixed Oscillator Strength for TDDFT+SOC
🛡 Optimized External Potential Parsing
🧾 PWDFT: Band Gap & Total Energy Printout
🔧 Fixed Bug in Screening of HFX Derivatives
🔍 Fixed Bug in Printout of Eigenvalues & Eigenvectors
🧪 Improved Element Comparison in Reftraj
⚙️ Allegro: Fixed Parallelization with Virials
📂 FFTW: Fixed Import/Export Wisdom File
🌟 Stay updated and explore the new capabilities! 🌟
🔗 Check out the full release details here: https://github.com/cp2k/cp2k/releases/tag/v2024.2
GitHub
Release CP2K v2024.2 · cp2k/cp2k
New Features
Many new pages in the methods section of the manual
ECP nuclear gradients (#3210)
New basis sets (#3266, #3276 #3460, #3561)
TDA Kernel methods (#3273)
Bethe Salpeter equation for mol...
Many new pages in the methods section of the manual
ECP nuclear gradients (#3210)
New basis sets (#3266, #3276 #3460, #3561)
TDA Kernel methods (#3273)
Bethe Salpeter equation for mol...
❤5
Open Access
Charge Density and Chemical Reactions: A Unified View from Conceptual DFT
https://link.springer.com/chapter/10.1007/978-90-481-3836-4_21
Charge Density and Chemical Reactions: A Unified View from Conceptual DFT
https://link.springer.com/chapter/10.1007/978-90-481-3836-4_21
SpringerLink
Charge Density and Chemical Reactions: A Unified View from Conceptual
Conceptual density-functional theory (DFT) provides a mathematical framework for using changes of the electron density to understand chemical reactions and chemical reactivity. The key idea is that by studying the response of a molecule or materials to perturbations…
❤5👍1🤩1
Open Access
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9505550/
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9505550/
PubMed Central (PMC)
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT denoscriptors such as the electronegativity, hardness, softness…
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Webinar
Multiscale free energy simulations of biochemical reactions using QMHub
https://www.q-chem.com/webinars/72/
Multiscale free energy simulations of biochemical reactions using QMHub
https://www.q-chem.com/webinars/72/
🌐 Cambridge Cheminformatics Meeting - 4 Sep, Hybrid, Free & Open to All
Dear All,
You are cordially invited to our next Cambridge Cheminformatics Meeting, which has been a staple for over 10 years, usually held four times per year.
Since COVID, these meetings have been conducted in a hybrid format, making them accessible worldwide.
🗓 Event Details:
- Date: 4 September 2024
- Time: 4-5:30 pm UK time
- Location: Cambridge, UK and Virtual (Hybrid
🔗 Join via Zoom: Direct Zoom Registration https://cam-ac-uk.zoom.us/meeting/register/tZMpdeGvrDoqEtO6rNc-gbcU4qFAZU10mZw3
📄 More Info: Event Series Details https://www.c-inf.net/
Programme:
- Drug Discovery Through a Quantum Lens: Augmenting Traditional Approaches With Physics and AI - David Wright, Kuano
- Automated Patent Chemistry Extraction and Patent SAR Curation in PubChem: A Look at Two Gift Horses - Chris Southan, Honorary Professor, University of Edinburgh
- Exploring Ultra-Large Virtual Libraries with 3D Denoscriptors: Alternatives for Ligand and Structure-Based Drug Design - Javier Vazquez, Pharmacelera
🍻 Followed by a visit to the Panton Arms!
If you are interested in joining virtually, please use the Zoom registration link above. If you are in Cambridge (UK) on the day, you are welcome to join us at the Cambridge Crystallographic Data Centre (CCDC) on Union Road (no registration necessary), just arrive a bit early to sign in and enjoy a cup of coffee. Join us afterward for the social event!
If you'd like to be added to our Cheminformatics Mailing List, please email Andreas at andreas [] drugdiscovery.net. The list is low-volume (~one email every two months and focused on cheminformatics-related events, vacancies, and resources.
Hope to see many of you in September, either virtually or in person!
Please share with anyone who might be interested!
Best wishes,
Andreas
Dear All,
You are cordially invited to our next Cambridge Cheminformatics Meeting, which has been a staple for over 10 years, usually held four times per year.
Since COVID, these meetings have been conducted in a hybrid format, making them accessible worldwide.
🗓 Event Details:
- Date: 4 September 2024
- Time: 4-5:30 pm UK time
- Location: Cambridge, UK and Virtual (Hybrid
🔗 Join via Zoom: Direct Zoom Registration https://cam-ac-uk.zoom.us/meeting/register/tZMpdeGvrDoqEtO6rNc-gbcU4qFAZU10mZw3
📄 More Info: Event Series Details https://www.c-inf.net/
Programme:
- Drug Discovery Through a Quantum Lens: Augmenting Traditional Approaches With Physics and AI - David Wright, Kuano
- Automated Patent Chemistry Extraction and Patent SAR Curation in PubChem: A Look at Two Gift Horses - Chris Southan, Honorary Professor, University of Edinburgh
- Exploring Ultra-Large Virtual Libraries with 3D Denoscriptors: Alternatives for Ligand and Structure-Based Drug Design - Javier Vazquez, Pharmacelera
🍻 Followed by a visit to the Panton Arms!
If you are interested in joining virtually, please use the Zoom registration link above. If you are in Cambridge (UK) on the day, you are welcome to join us at the Cambridge Crystallographic Data Centre (CCDC) on Union Road (no registration necessary), just arrive a bit early to sign in and enjoy a cup of coffee. Join us afterward for the social event!
If you'd like to be added to our Cheminformatics Mailing List, please email Andreas at andreas [] drugdiscovery.net. The list is low-volume (~one email every two months and focused on cheminformatics-related events, vacancies, and resources.
Hope to see many of you in September, either virtually or in person!
Please share with anyone who might be interested!
Best wishes,
Andreas
Zoom
Welcome! You are invited to join a meeting: Cambridge Cheminformatics Meeting, 4 September 2024. After registering, you will receive…
For in-person attendance please come to the CCDC on Union Road, Cambridge - no registration necessary. Please arrive ahead of time to sign in - we also have some food and drink available, and you are welcome to join from ~3.30pm onwards
For virtual attendance…
For virtual attendance…
👍5
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