NumPy 2.0 rolled out: first major release since 2006 comes with many breaking changes • DEVCLASS
https://devclass.com/2024/06/17/numpy-2-0-rolled-out-first-major-release-since-2006-comes-with-many-breaking-changes/
https://devclass.com/2024/06/17/numpy-2-0-rolled-out-first-major-release-since-2006-comes-with-many-breaking-changes/
DEVCLASS
NumPy 2.0 rolled out: First major release since 2006 comes with many breaking changes • DEVCLASS
NumPy 2.0 is out, the first major release since 2006 of this fundamental mathematical library for Python, with […]
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Interesting reading
https://mattermodeling.stackexchange.com/questions/392/what-are-some-recent-developments-in-density-functional-theory
https://mattermodeling.stackexchange.com/questions/392/what-are-some-recent-developments-in-density-functional-theory
Matter Modeling Stack Exchange
What are some recent developments in density functional theory?
In the book Materials Modelling Using Density Functional Theory: Properties and Predictions by Feliciano Giustino, a timeline of milestones in DFT was given for achievements between 1964 and 1996:
$$\
$$\
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Lessons on quantum computing for quantum chemistry | PennyLane Blog
https://pennylane.ai/blog/2024/03/lessons-on-quantum-computing-for-quantum-chemistry/
https://pennylane.ai/blog/2024/03/lessons-on-quantum-computing-for-quantum-chemistry/
pennylane.ai
Lessons on quantum computing for quantum chemistry | PennyLane Blog
Xanadu's Head of Algorithms shares key lessons from years of working on quantum computing for quantum chemistry.
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🚀 Exciting News! 🚀
🎉 ORCA 6.0.0 Release Announcement 🎉
The ORCA quantum chemistry program suite has become one of the largest and most widely used quantum chemistry packages worldwide, and we are deeply grateful for your ongoing support and enthusiasm! 🌍❤️
📅 Mark your calendars: ORCA 6.0.0 will be released on Thursday, July 25th, 2024! 🎉
Join us for a special *two-day* online release event on July 25th and 26th, 2024. The event will feature:
- 🔍 An overview of the code changes, benchmarks, and new features
- 🎤 Detailed talks highlighting and explaining the new features
🌐 With tens of thousands of users globally, we’ll stream the event twice:
- Morning session: 8:00 CET (ideal for the western hemisphere)
- Evening session: 18:00 CET (ideal for the eastern hemisphere)
📽️ Talks will be pre-recorded, and our experts will be online for lively discussions during the streams.
Stay tuned for details on how to access the meeting, which will be posted on the ORCA forum and announced on social media.
ORCA 6 is a major milestone for the project, paving the way into the future of quantum chemistry! 🧪🔬
We hope to see many of you at the release event! 🎉
👉 Download ORCA for free (academic users): [link](https://lnkd.in/eF6nxi98)
👉 Industrial users: [FAccTs](https://www.faccts.de/)
Stay tuned! 📢
---
🎉 ORCA 6.0.0 Release Announcement 🎉
The ORCA quantum chemistry program suite has become one of the largest and most widely used quantum chemistry packages worldwide, and we are deeply grateful for your ongoing support and enthusiasm! 🌍❤️
📅 Mark your calendars: ORCA 6.0.0 will be released on Thursday, July 25th, 2024! 🎉
Join us for a special *two-day* online release event on July 25th and 26th, 2024. The event will feature:
- 🔍 An overview of the code changes, benchmarks, and new features
- 🎤 Detailed talks highlighting and explaining the new features
🌐 With tens of thousands of users globally, we’ll stream the event twice:
- Morning session: 8:00 CET (ideal for the western hemisphere)
- Evening session: 18:00 CET (ideal for the eastern hemisphere)
📽️ Talks will be pre-recorded, and our experts will be online for lively discussions during the streams.
Stay tuned for details on how to access the meeting, which will be posted on the ORCA forum and announced on social media.
ORCA 6 is a major milestone for the project, paving the way into the future of quantum chemistry! 🧪🔬
We hope to see many of you at the release event! 🎉
👉 Download ORCA for free (academic users): [link](https://lnkd.in/eF6nxi98)
👉 Industrial users: [FAccTs](https://www.faccts.de/)
Stay tuned! 📢
---
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Scientists uncover previously unknown properties of gallium
https://phys.org/news/2024-06-scientists-uncover-previously-unknown-properties.html
https://phys.org/news/2024-06-scientists-uncover-previously-unknown-properties.html
phys.org
Scientists uncover previously unknown properties of gallium
Nearly 150 years after gallium was discovered and added to the periodic table, University of Auckland scientists have uncovered previously-unknown aspects of the metal's structure and behavior.
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Microscopy method unlocks 'materials genome,' opening possibilities for next-generation design
https://phys.org/news/2024-07-microscopy-method-materials-genome-possibilities.html
https://phys.org/news/2024-07-microscopy-method-materials-genome-possibilities.html
phys.org
Microscopy method unlocks 'materials genome,' opening possibilities for next-generation design
A new microscopy method has allowed researchers to detect tiny changes in the atomic-level architecture of crystalline materials—like advanced steels for ship hulls and custom silicon for electronics. ...
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🚀 Still using Avogadro 1? It's time to upgrade! Check out the upcoming Avogadro 2 version, packed with tons of new features that will enhance your chemistry projects. Explore the latest release here: https://github.com/OpenChemistry/avogadrolibs/releases/tag/1.99.0 🌟🔬 #Chemistry #Avogadro2 #NewFeatures #UpgradeNow
GitHub
Release Avogadro 1.99.0 · OpenChemistry/avogadrolibs
🌟 Highlights (tldr)
Further improvements to the new optimization framework, including default integrated Open Babel force fields (MMFF94, UFF, GAFF)
New toolbar icons with light / dark theme from ...
Further improvements to the new optimization framework, including default integrated Open Babel force fields (MMFF94, UFF, GAFF)
New toolbar icons with light / dark theme from ...
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Redox-fluid ligand stabilised as triradical for the first time | Research | Chemistry World
https://www.chemistryworld.com/news/redox-fluid-ligand-stabilised-as-triradical-for-the-first-time/4019662.article
https://www.chemistryworld.com/news/redox-fluid-ligand-stabilised-as-triradical-for-the-first-time/4019662.article
Chemistry World
Redox-fluid ligand stabilised as triradical for the first time
Complex with unusual spin state has implications for single-molecule magnets
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Scientists create computer program that 'paints' the structure of molecules in the style of famous Dutch artist
https://phys.org/news/2024-07-scientists-molecules-style-famous-dutch.html
https://phys.org/news/2024-07-scientists-molecules-style-famous-dutch.html
phys.org
Scientists create computer program that 'paints' the structure of molecules in the style of famous Dutch artist
Scientists from Trinity College Dublin have created a computer program that "paints" the structure of molecules in the style of famous Dutch artist, Piet Mondrian, whose beautiful artworks will be instantly ...
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🚀 Big ORCA 6.0 Release Event! 🎉
📅 Program Details:
Thursday, 25th July 2024:
🕘 Frank Neese (90 minutes incl. Q&A)
- Intro & Welcome
- Architecture of ORCA 6
- New Features and Benchmarks
🕥 *30 minutes break*
🕘 Christoph Riplinger (20 minutes incl. Q&A)
- New Multiscalar and Embedding Features
🕘 Bernardo De Sousa (20 minutes incl. Q&A)
- New ORCA optimizers: GOAT for Conformational Ensembles and Global Minima
- Docker for Optimal Intermolecular Interactions
- DeltaSCF for Excited State Convergence
🕘 Anneke Dittmer (20 minutes incl. Q&A)
- Exploring Models for Environmental Effects: From Explicit Solvation to Electrostatic Embedding of Crystals
Friday, 26th July 2024:
🕘 Dimitrios Liakos (20 minutes incl. Q&A)
- Versatile and Efficient Control over Complex ORCA Workflows: Compound
🕘 Miquel Garcia-Ratés (20 minutes incl. Q&A)
- Solvation in ORCA - New Features
🕘 Stan Papadopoulos (20 minutes incl. Q&A)
- Automated Code Generation in ORCA: From Ansatz to Correlation Gradients, Response Properties, and More
🕥 *30 minutes break*
🕘 Georgi Stoychev (20 minutes incl. Q&A)
- The Scalar Relativistic X2C Method in ORCA
🕘 Marcos Casanova (20 minutes incl. Q&A)
- Recent Advances in Single-Reference, Excited-State Methods for Open-Shell Systems
🕘 Benjamin Helmich-Paris (20 minutes incl. Q&A)
- New Features of CASSCF with ORCA - CAS/NEVPT2, AVAS, TRAH, and NTOs
🕥 *30 minutes break*
🕘 Dimitrios Manganas & Nicolas Foglia (20 minutes incl. Q&A)
- Spectroscopy in ORCA 6.0: A Unified "Theoretical Optical Spectrometer"
🕘 Pauline Colinet & Petra Pikulova (20 minutes incl. Q&A)
- Improving the Efficiency of Electrostatic Embedding with the Aid of the Fast Multipole Method
- Simulating Magnetic Properties with Quasi-Degenerate Perturbation Theory
🕘 Giovanni Bistoni (20 minutes incl. Q&A)
- Energy Decomposition and Wavefunction Analysis with ORCA
🕒 Broadcast Times:
📅 Thursday, 25th July:
- Broadcast 1: Start 08:00 CEST (GMT/UTC+2)
- Broadcast 2: Start 18:00 CEST (GMT/UTC+2)
📅 Friday, 26th July:
- Broadcast 1: Start 08:00 CEST (GMT/UTC+2)
- Broadcast 2: Start 18:00 CEST (GMT/UTC+2)
🌍 We aim to broadcast so that almost every timezone will have a chance to watch and participate! Presenters will be ready to answer your questions after each talk. After the event, all videos will be available online for re-watching anytime.
🔗 ZOOM Webinar links will be posted here a few days before the event, so stay tuned! 📢
#ORCA6Release #ComputationalChemistry #ORCAEvent #StayTuned #ExcitingFeatures #GlobalBroadcast
📅 Program Details:
Thursday, 25th July 2024:
🕘 Frank Neese (90 minutes incl. Q&A)
- Intro & Welcome
- Architecture of ORCA 6
- New Features and Benchmarks
🕥 *30 minutes break*
🕘 Christoph Riplinger (20 minutes incl. Q&A)
- New Multiscalar and Embedding Features
🕘 Bernardo De Sousa (20 minutes incl. Q&A)
- New ORCA optimizers: GOAT for Conformational Ensembles and Global Minima
- Docker for Optimal Intermolecular Interactions
- DeltaSCF for Excited State Convergence
🕘 Anneke Dittmer (20 minutes incl. Q&A)
- Exploring Models for Environmental Effects: From Explicit Solvation to Electrostatic Embedding of Crystals
Friday, 26th July 2024:
🕘 Dimitrios Liakos (20 minutes incl. Q&A)
- Versatile and Efficient Control over Complex ORCA Workflows: Compound
🕘 Miquel Garcia-Ratés (20 minutes incl. Q&A)
- Solvation in ORCA - New Features
🕘 Stan Papadopoulos (20 minutes incl. Q&A)
- Automated Code Generation in ORCA: From Ansatz to Correlation Gradients, Response Properties, and More
🕥 *30 minutes break*
🕘 Georgi Stoychev (20 minutes incl. Q&A)
- The Scalar Relativistic X2C Method in ORCA
🕘 Marcos Casanova (20 minutes incl. Q&A)
- Recent Advances in Single-Reference, Excited-State Methods for Open-Shell Systems
🕘 Benjamin Helmich-Paris (20 minutes incl. Q&A)
- New Features of CASSCF with ORCA - CAS/NEVPT2, AVAS, TRAH, and NTOs
🕥 *30 minutes break*
🕘 Dimitrios Manganas & Nicolas Foglia (20 minutes incl. Q&A)
- Spectroscopy in ORCA 6.0: A Unified "Theoretical Optical Spectrometer"
🕘 Pauline Colinet & Petra Pikulova (20 minutes incl. Q&A)
- Improving the Efficiency of Electrostatic Embedding with the Aid of the Fast Multipole Method
- Simulating Magnetic Properties with Quasi-Degenerate Perturbation Theory
🕘 Giovanni Bistoni (20 minutes incl. Q&A)
- Energy Decomposition and Wavefunction Analysis with ORCA
🕒 Broadcast Times:
📅 Thursday, 25th July:
- Broadcast 1: Start 08:00 CEST (GMT/UTC+2)
- Broadcast 2: Start 18:00 CEST (GMT/UTC+2)
📅 Friday, 26th July:
- Broadcast 1: Start 08:00 CEST (GMT/UTC+2)
- Broadcast 2: Start 18:00 CEST (GMT/UTC+2)
🌍 We aim to broadcast so that almost every timezone will have a chance to watch and participate! Presenters will be ready to answer your questions after each talk. After the event, all videos will be available online for re-watching anytime.
🔗 ZOOM Webinar links will be posted here a few days before the event, so stay tuned! 📢
#ORCA6Release #ComputationalChemistry #ORCAEvent #StayTuned #ExcitingFeatures #GlobalBroadcast
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