QuantumVITAS (Quantum Visualization Interacting Toolkit for Ab-initio Simulations) is a software aiming at bringing user friendly graphical user interface to quantum chemistry software. In the current stage Quantum ESPRESSO is the calculation engine.
https://www.quantumvitas.org/

(Thanks to D K Raman for the suggestion)

Scientists Just Measured a Mechanical Quantum System Without Destroying It
https://www.sciencealert.com/scientists-just-measured-a-mechanical-quantum-system-without-destroying-it

Assistant Professor/Postdoctoral Researcher in the area of data-driven material discovery

Institutes of Innovation for Future Society, Nagoya University (located in Nagoya City in Japan) is seeking a specially appointed assistant professor or postdoctoral researcher in the area of data-driven materials discovery. We are looking for a researcher who can enthusiastically promote research on machine learning and materials design algorithms based on computational data, and the search for specific functional materials in collaboration with experimental researchers. The position is open immediately, but the starting date is negotiable. The position is full-time and single-year contract with the possibility for additional years of support provided adequate progress on the project. The position will remain open until filled.

Desired qualifications: (1) PhD in Materials Science, Chemistry, Physics, Chemical Engineering, Informatics or closely related fields. (2) Prior experience with machine learning, materials informatics. (3) (option) Experience with ab-initio calculations. (4) Excellent oral and written communication skills that will facilitate interdisciplinary collaborations with multiple teams.

To apply: Please send your CV and a brief denoscription of your research interests to Dr. Ryoji Asahi (ryoji.asahi@chem.material.nagoya-u.ac.jp).

Long-hypothesized 'next generation wonder material' created for first time
https://phys.org/news/2022-05-long-hypothesized-material.html

** XTB version 6.5.0 is out!***

There is now a Windows binary available.

# New features
* Implemented ORCA Hessian for thermo submodule (#504)
* Add Oniom calculator (#573, #574, #577, #581, #578)
* Use mctc library for geometry input / output, (#591, #594, #592)
* support QCSchema JSON, QChem molecule files and FHI-aims geometry.in inputs
* Allow printing of GFN-FF topology lists (#545, #570)
* Add parameters for GFN1(Si)-xTB (#550)
* Added C API option to call gradient calculations on point charges (#584)
* Writing GFN-FF adjacency to output (#497)
* Implement noscript driver (#579)
* Reparametrization of Pt in Toluene for ALPB. (#524)

# Bug fixes
* Fix issues with structure converter (#604)
* Catch out-of-bounds indexing for constraints (#602)
* Don't check for existence of gfnff_topo (#595)
* Fix hessian calculations for single atoms (#587)
* Make sure to not allow filling more electrons than orbitals available (#526)
* Fix overflow of array for long dynamics (#554)
* Fix formatting in bond order printout (#544)
* Fix duplicated key entry in JSON dump (#537)
* Wrong cube sizing (#527)
* Initialize number of electrons in SP calculation (#525)
* Revert calculation of GFN-FF topological charges (#520)
* Bump C standard to C11 for using _Generic (#623)

# Refactoring
* Add reference for ALPB and GBSA model (#502)
* Use unit testing framework (#517)
* Refactor CMake build files (#518)
* Remove dead-code (symparam, symtrans) (#522)
* Update meson build options (#533)
* Update handling of charges in GFN-FF (#558, #609)
* Refactoring of external drivers (#568, #582)
* Add hessian calculation to calculator type (#569)
* Cleanup printout of spin (#576)
* Use iso_c_binding for building signal handlers (#622)

https://github.com/grimme-lab/xtb/releases/tag/v6.5.0

PhD student position at Florida State University

A fully-funded Ph.D. student position (starting in August 2022) is available in Prof. Chen Huang's group at the Department of Scientific Computing, Florida State University. We work in the field of density functional theory (DFT). The student may choose to work on one of the following projects: (a) developing a local-correlation method for large-scale DFT simulations with advanced exchange-correlation functionals, (b) developing a new orbital-free DFT method for efficient simulations of high-entropy alloys, and (c) developing a new local hybrid DFT for polaron simulations.

Candidates with a Bachelor's or Master's degree in physics, chemistry, materials science, or a related field are encouraged to apply. Since the projects require programming, prior programming experience is a plus, but not necessary.

Please contact Dr. Huang at chuang3@fsu.edu, if you are interested in this position. More details about our research can be found on the group's website: https://sites.google.com/site/huangfsu/home

https://psi-k.net/jobs/phd-student-position-at-florida-state-university

A special camera that can 'see' the intimate details of the helium-3 universe
https://phys.org/news/2022-05-special-camera-intimate-helium-universe.html

Postdoctoral Recruitment for Prof. Fan Xiaoli’s Team at Northwestern Polytechnical University

Professor Fan Xiaoli's team at Center of Advanced Lubrication and Seal Materials, School of Materials Science and Engineering, Northwestern Polytechnical University is now recruiting 2-3 postdoctoral fellows due to work needs. (long- term valid)

Please see Prof. Fan Xiaoli's faculty homepage at http://teacher.nwpu.edu.cn/fanxiaoli

The requirements of recruitment are as follows:

# Ⅰ.Requried Professional Direction

* Machine learning, database, multi-scale computation of materials structure, properties and performance etc.

Requirements
Applicants shall be under 35 years old, and have obtained a doctoral degree in China or abroad (generally within 3 years of obtaining the doctoral degree).
Applicants shall have a research background in machine learning, databases, computational materials science (first principles, molecular dynamics and other multi-scale computing), etc.
Applicants shall be passionate about scientific research and have a rigorous academic attitude, professional dedication, strong research and innovation ability, team spirit, communication, coordination and organization ability.

Applicant shall be able to engage in postdoctoral research work on a full-time basis and meet the requirements of the Regulations on Postdoctoral Management (The National Ministry of Personnel [2006] No. 149) and Regulations on Postdoctoral Management of Northwestern Polytechnical University (X.R.Z [2021] No. 143). at https://renshi.nwpu.edu.cn/info/1212/6532.htm

# III. Recruitment Procedure

Please send the e-copy of your resume, degree certificates and other supporting documents to junqin.shi@nwpu.edu.cn if you are interested in this position. (with the email noscript of : Postdoctoral + name + name of university graduated + major).
Preliminary screening will be conducted for qualified applicants, passed applicants will proceed to the interview phase and the best by selection will be employed .
Assessment and Salary
Please refers to the "Regulations on Postdoctoral Management of Northwestern Polytechnical University" for assessment and salary:
Specially funded postdoctoral fellows: 290,000 RMB; Regular postdoctoral fellows: 240,000 RMB; The research group will provide other competitive compensation rewards (performance + rewards ≥ 50,000 RMB).

The research centre will provide good research conditions and adequate financial support.
Applicants are encouraged and assisted in the application of Postdoctoral Innovation Talent Support Programme, China Postdoctoral Science Foundation, National Youth Science Foundation and various international exchange programmes. Those who are excellent in station assessment and meet NPU faculty introduction criteria will be recommended to apply for the corresponding teaching and research positions in the NPU.
Please Contact: Mr. Shi

Tel: 15339149110

Email: junqin.shi@nwpu.edu.cn

Open Access

Artificial intelligence-enhanced quantum chemical method with broad applicability

High-level quantum mechanical (QM) calculations are indispensable for accurate explanation of natural phenomena on the atomistic level. Their staggering computational cost, however, poses great limitations, which luckily can be lifted to a great extent by exploiting advances in artificial intelligence (AI). Here we introduce the general-purpose, highly transferable artificial intelligence–quantum mechanical method 1 (AIQM1). It approaches the accuracy of the gold-standard coupled cluster QM method with high computational speed of the approximate low-level semiempirical QM methods for the neutral, closed-shell species in the ground state. AIQM1 can provide accurate ground-state energies for diverse organic compounds as well as geometries for even challenging systems such as large conjugated compounds (fullerene C60) close to experiment. This opens an opportunity to investigate chemical compounds with previously unattainable speed and accuracy as we demonstrate by determining geometries of polyyne molecules—the task difficult for both experiment and theory. Noteworthy, our method’s accuracy is also good for ions and excited-state properties, although the neural network part of AIQM1 was never fitted to these properties.

https://www.nature.com/articles/s41467-021-27340-2

Two PhD positions in theoretical/computational chemistry/physics - Doctoral School of Exact and Natural Sciences, NCU, Toruń, Poland

Two fully-funded 4-year PhD positions (starting on October 1, 2022) are available in the Doctoral School of Exact and Natural Sciences at Nicolaus Copernicus University in Toruń, Poland (https://www.umk.pl/en/). The successful candidate will work in the Computational Electronic Structure Theory group driven by prof. Ireneusz Grabowski (ig@fizyka.umk.pl) and dr Szymon Śmiga (szsmiga@fizyka.umk.pl). Available projects:

+ Quantum chemistry in two dimensions (short denoscription here https://www.phd.umk.pl/panel/wp-content/uploads/prof.-Grabowski_projekt1_www.pdf)

+ Ab initio DFT – practical tool for computational chemistry (short denoscription here https://www.phd.umk.pl/panel/wp-content/uploads/prof.-Grabowski_projekt2_www.pdf)

———————————————————————————————————

Requirements:

+ Master's degree in Physics or Chemistry

+ Excellent proficiency in spoken and written English

+ The selected candidate should be motivated, open-minded, highly dynamic, and capable of working in a team

Other desirable skills:

+ Experience in molecular electronic simulation codes

+ Experiences in DFT and WFT calculations, or/and Machine learning

+ Programming skills (Fortran or C as well as Python)

What we offer:

+ The successful candidate will work in an active international research environment (Poland, Italy, India).

+ The scholarship system (see the website)

+ Travel and conference grants

+ Work in a friendly environment with a young, multinational group

How do you apply?

+ Interested candidates should send ASAP a cover letter with their Curriculum Vitae directly to dr Szymon Śmiga with a copy to prof. Ireneusz Grabowski.

+ Prepare all necessary documents for the Doctoral School of Exact and Natural Sciences application. Click here [ https://www.phd.umk.pl/panel/wp-content/uploads/Recruitment-in-a-nutshell-2022.pdf ] to see the list of documents that must be submitted in order to participate in the recruitment process.

Important! Admission to PhD School will take place between 15-26.06.2022.
For more info: https://www.phd.umk.pl/en/ast/recruitment/

Open Access - Electronic densities and valence bond wave functions

Valence bond (VB) wave functions are studied from the density point of view. The density is plotted as a difference with the quasi-state built on the same orbitals. The densities of the components of the VB wave function are also shown. The breathing orbital effect leads to small modifications of the density. It is shown that while the densities of ionic and covalent components are the same, their coupling ends-up in modifications of the electronic density.

https://aip.scitation.org/doi/full/10.1063/5.0094554

Postdoc/PhD in CALPHAD-integrated phase-field simulation, 3 years, fully-funded, Berlin

The project is on developing microstructure defects engineering concept using meso-scale approaches; You can read more and apply here:

https://www.bam.de/umantis/EN/1229.html

A simple and efficient CCSD(T)-F12 approximation

ABSTRACT
A new explicitly correlated CCSD(T)-F12 approximation is presented and tested for 23molecules and 15 chemical reactions. The F12 correction strongly improves the basis set convergence of correlation and reaction energies. Errors of the Hartree-Fock contributions are effectively removed by including MP2 single excitations into the auxiliary basis set. Using aug-cc-pVTZ basis sets the CCSD(T)-F12 calculations are more accurate and two orders of magnitude faster than standard CCSD(T)/aug-cc-pV5Z calculations.

https://aip.scitation.org/doi/10.1063/1.2817618

BigDFT

Open source software for innovative research of materials and macro-molecular systems at the nanoscale.

BigDFT is an ab initio code based on Daubechies wavelets.

Such functions have features which make them a powerful and promising basis set for application in materials science. These are a compact support multiresolution basis, and form one of the few examples of systematic real space basis sets. They are an optimal basis for expanding localised information. The real space denoscription they provide allows to build an efficient, clean method to treat systems in complex environments, like surfaces geometries or system with a net charge. The mathematical properties of the formalism are optimal to build a robust, highly optimised code, conceived for systems of few hundred atoms, with excellent efficiency on parallel computers

https://bigdft.org/

Metallic five-membered ring pushes the boundaries of aromaticity
https://phys.org/news/2022-06-metallic-five-membered-boundaries-aromaticity.html

Free Webinar Combining data mining and DFT to discover and predict functional organic materials

Dr Johnson will discuss his research which combined data mining with density functional theory (DFT) analysis of molecular properties to identify potential optical materials for terahertz light generation. Guided by these findings, four new THz-generating organic materials were synthesized and characterized, validating the in silico predictions.

https://register.gotowebinar.com/register/7313917686090812172?source=Email%20invite&utm_campaign=Community%20Science%20webinars%202022&utm_medium=email&_hsmi=215251373&_hsenc=p2ANqtz-_18q-HZoOIzEAh1ScRwWxJt3okoUaCnB2TitWBGegbIzAVWLmyp9aqCpbJI-tIApQgeJZJ4HSlFXDokw1XbSd7wbz9-A&utm_content=215066143&utm_source=hs_email

Postdoc in theoretical tools for simulating photoinduced processes in complex molecular systems

Dear colleagues,
I would be grateful for your help drawing the attention of suitable candidates to an open two-year postdoctoral position in my group at the Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology, Sweden.

Topic: Development and application of theoretical tools for simulating photoinduced processes in complex molecular systems.

Application deadline: June 23, 2022

For further details on the position and how to apply, please visit:

https://www.kth.se/en/om/work-at-kth/lediga-jobb/what:job/jobID:512317/where:4/