A gentle introduction to DFT calculations
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Density-functional theory has become a very popular and very powerful approach to the calculation from first-principles of the properties of molecules and materials. In these three talks, Nicola Marzari provides a gentle introduction 1) to the fundamentals of density-functional theory, 2) to the calculations that can be done with modern, open-source codes such as Quantum ESPRESSO, and 3) to its capabilities and limits. A typical target audience would be scientists (e.g. experimental colleagues) that want to learn more about what is possible and what is good for this kind of calculations (and what is not possible, and what is not good).

The second talk is complemented by a simple tutorial that can be done on any desktop or personal computer, independently of the operating system used (e.g. Windows, Mac, Linux), thanks to the Quantum Mobile virtual machine (for this tutorial we use the release 20.03.1). All the tutorial material is available on Github.

https://www.materialscloud.org/learn/sections/VNL7RL/a-gentle-introduction-to-dft-calculations-april-2020

Q-Chem 6.0 was just released!!

It is not free/open source but, wow, what an amazing software!
Read more about all the new features here: https://q-chem.com/support/releaselog60/

Frontier molecular orbitalets

A recent article in Chemistry World caught my attention. It reported the recent work by Yang and co-workers on describing chemical reactivity with so-called orbitalets. Orbitalets are a type of localized molecular orbital that came out of the Yang group's work on eliminating the delocalization error from density functionals. The highest occupied orbitalet is called the HOMOL, and the lowest unoccupied orbitalet is called the LUMOL.

Orbitalets can be seen as an intermediate between the fully delocalized canonical molecular orbitals (CMOs) and fully localized orbitals (LOs). As such, their energies are fairly close to the CMOs, while their localized character allows easier interpretation of reactivity in terms of frontier molecular orbital theory (FMO). Regular localization schemes like Foster-Boys, Natural Bond Orbitals loose the connection to the CMO energies, and therefore the resulting LOs are more difficult to relate directly to reactivity. The orbitalets represent some type of compromise, although it remains to be seen how well they work in practice, over a large range of different compounds and reactivity patterns.

https://kjelljorner.github.io/blog/quantum_chemistry/2022/07/17/Orbitalets.html

MIT Discovers Semiconductor That Can Perform Far Better Than Silicon
https://scitechdaily.com/mit-discovers-semiconductor-that-can-perform-far-better-than-silicon/

Chemistry breakthrough offers unprecedented control over atomic bonds
https://newatlas.com/science/chemistry-breakthrough-first-control-atomic-bonds-molecule/

Could machine learning fuel a reproducibility crisis in science?
https://www.nature.com/articles/d41586-022-02035-w

A new theory of quantum subsystems
https://phys.org/news/2022-07-theory-quantum-subsystems.html

#nyberman #workshop #membrane #simulations #charmmgui

We are delighted to inform our
Two days Virtual Hands-on Training Workshop on "Membrane Protein Simulations using CHARMM-GUI”

🌀Workshop Features:
- The workshop focuses on membrane Protein Simulations using CHARMM-GUI.
- Hands-on training and examples will be provided based on GROMACS software.
- The post Workshop Assessment Free Merit Seats will be given upon strict evolutions.
- Certifications will be provided for all the participants.

👥Trainers
Trained by highly skilled trainers
👩‍🎓Ms. Hemavathy Nagarajan, India
👨‍💻Dr. Shiv Bharadwaj, Prague Czech Republic

📚Four different Modules to be covered

👥Number Of Seats?
- 10 Post Workshop Assessment Free-Merit seats
- 30 Paid Seats (25 Euros / 2000 ₹)

🌐For More Info & 👨‍💻Register
https://www.nyberman.com/merit-workshops

📢«««««««
Channel @llbschool
Forum @letslearnbioinformatics

Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

* Dates: 9-11 November 2022
* Format: Online
* Registration fee: 0 (free of charge)
* Deadline for applications: 1 October 2022

Website of the event: https://sites.google.com/view/hubbard-koopmans

The goal of this tutorial is to introduce PhD students, postdocs, and junior scientists to the use of advanced functionals aimed at modeling complex materials, such as the extended Hubbard and Koopmans functionals. By eliminating self-interaction errors and restoring total energy piecewise linearity, these advances broaden the scope of DFT by either improving the ground-state denoscription of transition-metal and rare-earth compounds or by giving access to accurate spectral properties (like fundamental band gaps and band structures). Their actual implementation also takes advantage of linear-response theory through the self-consistent incarnation contained in density-functional perturbation theory. The first day of the tutorial will be devoted to an introduction to fundamental aspects of DFT using local and semi-local functionals, its application to materials science and physics, and its limitations. In the next 2 days, the tutorial will cover the theoretical framework of Hubbard and Koopmans functionals (the main topic of this event) and their applications to representative case studies. The reference computational platform of the tutorial will be Quantum ESPRESSO, a widely used open-source electronic-structure software, which implements both extended Hubbard and Koopmans functionals.

REVIEW - The ONIOM Method and Its Applications
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https://pubs.acs.org/doi/10.1021/cr5004419

The big Africa Calling Symposium is this Friday, and you still have time to submit your Single-Figure Presentation!

The best SFP will receive a prize: one speaker seat at the 2023 Virtual Winter School on Computational Chemistry.

REMEMBER: YOU DON'T HAVE TO BE FROM AFRICA TO PARTICIPATE

Read more and submit your presentation: https://winterschool.cc/africa-calling/africa-calling-program

Scientists Reveal The First Images of Atoms 'Swimming' in Liquid
https://www.sciencealert.com/these-are-the-first-images-of-atoms-swimming-in-liquid

Hello Bioinformatics aspirants and experts!

Join our largest telegram Bioinformatics discussion forum with ~4.6k Bio/IT experts across the global.

We freely helps everyone to solve queries related to bioinformatics & its allied subjects.

We also conduct Bioinformatics free e-Events for students.

Click here to join and help us to build large bioinfo community:
https://news.1rj.ru/str/LetsLearnBioinformatics

Watch "Practical Advice for Quantum Chemistry Computations" on YouTube
https://youtu.be/mnWh2SFzk6g

gget alphafold: Predict the 3D structure of a protein from its amino acid sequence using @DeepMind ’s AlphaFold v2.0 from a Python or command-line environment in 3 lines of code. Runs on any laptop and requires only ~4 GB of disk space. Simply ‘pip install gget’ and:

https://twitter.com/NeuroLuebbert/status/1555968042948915200

🎂🎂🎂 Paul Adrien Maurice Dirac - Born in 8 August 1902 🎂🎂🎂

GAMESS July 31, 2022 R1 Public Release

A new public release of GAMESS is now available. Packed with new features and fixes!

Read the (long) release notes here: https://www.msg.chem.iastate.edu/GAMESS/versions.html

Or download here: https://www.msg.chem.iastate.edu/GAMESS/download.html