🚀 New Release Announcement: NWChem 7.2.3 is Now Available!
We are excited to announce the release of NWChem 7.2.3 with several new features and improvements:
🔹 Element Support Extended: Now includes support for elements up to Z=120.
🔹 IMOM Added: The Initial Maximum Overlap Method (IMOM) is now implemented.
🔹 Build System Updates: Reworked makefile structure for compatibility with GNU make 4.4.
🔹 Python Interface Fixes: Enhanced stability and functionality for Python integrations.
🔹 Improved Cleanup: No need for USE_MPI during make clean.
🔹 Compiler Compatibility: Updated compiler support for improved performance and compatibility.
🔹 TDDFT Bug Fix: Resolved issue with VEM in TDDFT calculations.
🔹 Localization Updates: Enhancements for IBO and Pipek-Mezey localization methods.
https://github.com/nwchemgit/nwchem/releases/tag/v7.2.3-release
We are excited to announce the release of NWChem 7.2.3 with several new features and improvements:
🔹 Element Support Extended: Now includes support for elements up to Z=120.
🔹 IMOM Added: The Initial Maximum Overlap Method (IMOM) is now implemented.
🔹 Build System Updates: Reworked makefile structure for compatibility with GNU make 4.4.
🔹 Python Interface Fixes: Enhanced stability and functionality for Python integrations.
🔹 Improved Cleanup: No need for USE_MPI during make clean.
🔹 Compiler Compatibility: Updated compiler support for improved performance and compatibility.
🔹 TDDFT Bug Fix: Resolved issue with VEM in TDDFT calculations.
🔹 Localization Updates: Enhancements for IBO and Pipek-Mezey localization methods.
https://github.com/nwchemgit/nwchem/releases/tag/v7.2.3-release
GitHub
Release NWChem 7.2.3 · nwchemgit/nwchem
The NWChem 7.2.3 release is now available.
Documentation available at
https://nwchemgit.github.io/
Please use the Github Issues feature to file bugs, feedback, etc ... at
https://github.com/nwchemg...
Documentation available at
https://nwchemgit.github.io/
Please use the Github Issues feature to file bugs, feedback, etc ... at
https://github.com/nwchemg...
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Which of the following is a key difference between the PBE and PBEsol (PBE for solids) exchange-correlation functionals regarding their treatment of the gradient expansion?
Anonymous Quiz
23%
PBEsol includes higher-order gradient terms neglected in PBE.
11%
PBEsol adjusts parameters to improve surface energies by enhancing exchange.
18%
PBEsol restores the second-order gradient expansion for exchange over PBE's design.
17%
PBEsol modifies the correlation functional to include van der Waals interactions.
30%
PBEsol introduces empirical parameters to fit solid-state properties.
📢 SIESTA School 2024 (Nov 11-15) 🖥🌍
🔗 Registration: https://forms.office.com/e/v4SpvfqNXj
ℹ️ Info: https://siesta-project.org/siesta/events/SIESTA_School-2024/
🧑🔬 The SIESTA School 2024 is open to students and researchers interested in using first-principles techniques to simulate atomic-scale properties of matter. Focused on the SIESTA method, the school offers theoretical foundations, hands-on sessions, and discussions with experts.
🗓 Key Dates:
Application Deadline: Oct 31, 2024
Acceptance Notice: Nov 1, 2024
📍 Highlights:
Online format
Hands-on sessions using MareNostrum 5 (Barcelona Supercomputing Center)
Lectures from SIESTA developers
Please provide an institutional email when applying.
🔗 Apply Now: https://forms.office.com/e/v4SpvfqNXj
Best regards,
The School Organisers
🔗 Registration: https://forms.office.com/e/v4SpvfqNXj
ℹ️ Info: https://siesta-project.org/siesta/events/SIESTA_School-2024/
🧑🔬 The SIESTA School 2024 is open to students and researchers interested in using first-principles techniques to simulate atomic-scale properties of matter. Focused on the SIESTA method, the school offers theoretical foundations, hands-on sessions, and discussions with experts.
🗓 Key Dates:
Application Deadline: Oct 31, 2024
Acceptance Notice: Nov 1, 2024
📍 Highlights:
Online format
Hands-on sessions using MareNostrum 5 (Barcelona Supercomputing Center)
Lectures from SIESTA developers
Please provide an institutional email when applying.
🔗 Apply Now: https://forms.office.com/e/v4SpvfqNXj
Best regards,
The School Organisers
Office
Fill | "SIESTA School 2024" Registration Form
School dates: 11th-15th November 2024. School website: https://siesta-project.org/siesta/events/SIESTA_School-2024/ .
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Linus Pauling Was Right: Scientists Confirm Century-Old Electron Bonding Theory
https://scitechdaily.com/linus-pauling-was-right-scientists-confirm-century-old-electron-bonding-theory/
https://scitechdaily.com/linus-pauling-was-right-scientists-confirm-century-old-electron-bonding-theory/
SciTechDaily
Linus Pauling Was Right: Scientists Confirm Century-Old Electron Bonding Theory
A breakthrough study has validated the existence of a stable single-electron covalent bond between two carbon atoms, supporting Linus Pauling's early 20th-century theory and opening avenues for chemical research. Covalent bonds, in which two atoms share a…
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Who will receive this year's Nobel Prize in chemistry?
Anonymous Poll
32%
Omar M. Yaghi - For his pioneering work on metal-organic frameworks (MOFs).
14%
Shankar Balasubramanian and David Klenerman - For their contributions to DNA sequencing technologies
28%
John Jumper - For his advancements in protein structure prediction using AI.
4%
Christopher Chang - For innovations in chemical biology and imaging.
7%
Marc Feldman - For work in immunology and its chemical foundations.
15%
Other
#postdoc
The theory group led by Dr. Erik van Loon at Lund University, Sweden is looking to hire a postdoctoral researcher on altermagnetism. The group's research is focused on correlated materials and their collective excitations, described using electronic structure and dynamical mean-field theory approaches. This project will use these methods to describe altermagnets, a recently discovered new class of magnetic materials. The research will take place at the Division of Mathematical Physics, Department of Physics and collaboration with the NanoLund research area and the Lund Institute of Advanced Neutron and X-Ray science are expected.
This recruitment is connected to the Wallenberg Initiative Materials Science for Sustainability (WISE, wise-materials.org). WISE, funded by the Knut and Alice Wallenberg Foundation, is the largest-ever investment in materials science in Sweden and will encompass major efforts at Sweden’s foremost universities over the course of 10 years. The vision is a sustainable future through materials science.
The postdoctoral position is for two years. The application deadline is Oct 28, 2024. The full advertisement is available and applications should be submitted via the following website:
https://lu.varbi.com/en/what:job/jobID:757085/
The theory group led by Dr. Erik van Loon at Lund University, Sweden is looking to hire a postdoctoral researcher on altermagnetism. The group's research is focused on correlated materials and their collective excitations, described using electronic structure and dynamical mean-field theory approaches. This project will use these methods to describe altermagnets, a recently discovered new class of magnetic materials. The research will take place at the Division of Mathematical Physics, Department of Physics and collaboration with the NanoLund research area and the Lund Institute of Advanced Neutron and X-Ray science are expected.
This recruitment is connected to the Wallenberg Initiative Materials Science for Sustainability (WISE, wise-materials.org). WISE, funded by the Knut and Alice Wallenberg Foundation, is the largest-ever investment in materials science in Sweden and will encompass major efforts at Sweden’s foremost universities over the course of 10 years. The vision is a sustainable future through materials science.
The postdoctoral position is for two years. The application deadline is Oct 28, 2024. The full advertisement is available and applications should be submitted via the following website:
https://lu.varbi.com/en/what:job/jobID:757085/
Varbi
Post-doctoral fellow in condensed matter theory with specialization in altermagnetism
Denoscription of the workplace The division of mathematical physics spans both the faculties of natural science and engineering science (LTH), and it is a part of the department of physics. Research is
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s41557-024-01656-0.pdf
838.9 KB
The Jekyll-and-Hyde electron transfer chemistry of hydrogen bonds
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First coherent picture of an atomic nucleus made of quarks and gluons
https://phys.org/news/2024-10-coherent-picture-atomic-nucleus-quarks.html
https://phys.org/news/2024-10-coherent-picture-atomic-nucleus-quarks.html
phys.org
First coherent picture of an atomic nucleus made of quarks and gluons
The atomic nucleus is made up of protons and neutrons, particles that exist through the interaction of quarks bonded by gluons. It would seem, therefore, that it should not be difficult to reproduce all ...
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