Potential energy surfaces of water mapped for the first time
https://phys.org/news/2022-07-potential-energy-surfaces.html

A celebrated AI has learned a new trick: How to do chemistry
https://phys.org/news/2022-06-celebrated-ai-chemistry.html

CP2K v2022.1 is available

CP2K is the popular quantum chemistry and solid state physics software package. And, yes, it changed the numbering scheme.

* Migrate tensor operations to new sparse matrix library DBM (#1863)
* Add HIP support for PW (#1864)
* Drop support for GCC 5 (#1878)
* Add GAPW Voronoi integration (#1919)
* Remove deprecated sections LIBXC and KE_LIBXC (#1921)
* Add LibXC equivalents to ADMM exchange potentials (#1972)
* Improve support for metaGGA functionals (#1974)
* Use SPLA for offloading dgemm on GPUs in the mp2 module (#1951)
* TDDFT: enable state following using transition charge finger print (#1991)
* Add barostat for frozen atoms in absolute coordinate (#2000)
* Fix linkage of COSMA (#2021)
* Migrate to centralized __OFFLOAD_CUDA/HIP flags (#2027)
* Add low-scaling SOS-Laplace MP2 forces (#2031)
* Refactoring of basis set optimization code (#2068)
* Add k-points for the GW self-energy (#2073)
* CDFT: forces based on Hirshfeld partitioning (#2111)
* RPA: Add low-scaling gradients (#2131)
* MP2: Add more solvers (#2142)
* GW: Add 4-center Hartree-Fock and ADMM for exchange self-energy (#2145)
* Print vibrational modes for Newton-X (#2146)
* Add partially occupied Wannier states (#2154)
* Add GAPW_XC for TDDFPT energies (#2178)

https://github.com/cp2k/cp2k/releases/tag/v2022.1

Open Access - Completing density functional theory by machine learning hidden messages from molecules
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Kohn–Sham density functional theory (DFT) is the basis of modern computational approaches to electronic structures. Their accuracy heavily relies on the exchange-correlation energy functional, which encapsulates electron–electron interaction beyond the classical model. As its universal form remains undiscovered, approximated functionals constructed with heuristic approaches are used for practical studies. However, there are problems in their accuracy and transferability, while any systematic approach to improve them is yet obscure. In this study, we demonstrate that the functional can be systematically constructed using accurate density distributions and energies in reference molecules via machine learning. Surprisingly, a trial functional machine learned from only a few molecules is already applicable to hundreds of molecules comprising various first- and second-row elements with the same accuracy as the standard functionals. This is achieved by relating density and energy using a flexible feed-forward neural network, which allows us to take a functional derivative via the back-propagation algorithm. In addition, simply by introducing a nonlocal density denoscriptor, the nonlocal effect is included to improve accuracy, which has hitherto been impractical. Our approach thus will help enrich the DFT framework by utilizing the rapidly advancing machine-learning technique.

https://www.nature.com/articles/s41524-020-0310-0

xtb version 6.5.1 is out
* Fixes for Windows build (#629)
* Allow finding of installed test-drive dependencies (#633)
* Calculate number of electrons before restart (#638)
* Copy number of bonds for writing (#637)
* Declare optional arguments in C-API (#636)
* Fix MKL finding with Intel 2021 and newer (#640)
* Added rr-ho interpolation for heat capacity in thermo module (#644)
* Turn off GFN-FF fragmentation if it is not needed (#654)
* Make c-api example MSVC compatible (#648)
* Fixes Orca sanity check (#658)
* Resolve out-of-bounds access in ONIOM (#661)

https://github.com/grimme-lab/xtb/releases/tag/v6.5.1

Chemists change the bonds between atoms in a single molecule for the first time
https://phys.org/news/2022-07-chemists-bonds-atoms-molecule.html

Rational Density Functional Selection Using Game Theory

Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.

https://pubs.acs.org/doi/10.1021/acs.jcim.7b00542

A gentle introduction to DFT calculations
—————————————————————--
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