Psi4 v 1.7 is available
The open-source quantum chemistry package Psi4 is now available to download! 😊
https://psicode.org/posts/v17/
The open-source quantum chemistry package Psi4 is now available to download! 😊
https://psicode.org/posts/v17/
psicode.org
v1.7 — December 2022 | Posts
Documentation Installers Source Release Notes Advertised Version: 1.7 Continuous Version: 1.7 Release Date: 6 Dec 2022 NYI Documentation: https://psicode.org/psi4manual/1.7.0/ Availability: Public, GitHub source, CMake build, NYI Conda binary installers Span:…
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Trinitroaromatic Salts as High-Energy-Density Organic Cathode Materials for Li-Ion Batteries
👌 explosion engine at its finest!
https://pubs.acs.org/doi/full/10.1021/acsami.2c18433
👌 explosion engine at its finest!
https://pubs.acs.org/doi/full/10.1021/acsami.2c18433
OPEN ACCESS
(Review) - Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.58
(Review) - Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.58
Wiley Interdisciplinary Reviews
Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
The development of Møller–Plesset perturbation theory (MPPT) has seen four different periods in almost 80 years. In the first 40 years (period 1), MPPT was largely ignored because the focus of quantu...
Møller_and_Plesset_1934_Note_on_an_Approximation_Treatment_for_Many.pdf
259.4 KB
The classic 1934 MP2 paper by Chr. Møller and M. S. Plesset
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“A Big Deal” – Physicists Solve 20-Year Mystery of Stable Chiral Nanostructures
https://scitechdaily.com/a-big-deal-physicists-solve-20-year-mystery-of-stable-chiral-nanostructures/
https://scitechdaily.com/a-big-deal-physicists-solve-20-year-mystery-of-stable-chiral-nanostructures/
SciTechDaily
“A Big Deal” – Physicists Solve 20-Year Mystery of Stable Chiral Nanostructures
Researchers have finally succeeded in building a long-sought nanoparticle structure, opening the door to new materials with special properties. Alex Travesset does not have a sparkling research lab stocked with the most cutting-edge instruments for probing…
Hi!
The year is coming to an end, and we’d like to thank the almost 1400 members of this group. It is amazing to know that so many people could gather around a topic as challenging (and fun) as computational chemistry. We do hope to have shared valuable information and helped you connect to new colleagues and friends.
For the next year, we have plans to keep going and, hopefully, find more people to help take care of the Telegram group. As this is a work of love, there is no money involved and since we are all extremely busy, the tasks are dealt with only in our spare time. So, if in 2023 you’d like to lend a helping hand with moderation and/or posting content, please write an email to compchemgrp@protonmail.com with a short presentation and your ORCiD link.
Cheers!
The year is coming to an end, and we’d like to thank the almost 1400 members of this group. It is amazing to know that so many people could gather around a topic as challenging (and fun) as computational chemistry. We do hope to have shared valuable information and helped you connect to new colleagues and friends.
For the next year, we have plans to keep going and, hopefully, find more people to help take care of the Telegram group. As this is a work of love, there is no money involved and since we are all extremely busy, the tasks are dealt with only in our spare time. So, if in 2023 you’d like to lend a helping hand with moderation and/or posting content, please write an email to compchemgrp@protonmail.com with a short presentation and your ORCiD link.
Cheers!
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Computational and Quantum Chemistry pinned «Hi! The year is coming to an end, and we’d like to thank the almost 1400 members of this group. It is amazing to know that so many people could gather around a topic as challenging (and fun) as computational chemistry. We do hope to have shared valuable information…»
OPEN ACCESS
Machine learning the Hohenberg-Kohn map for molecular excited states
https://www.nature.com/articles/s41467-022-34436-w
Machine learning the Hohenberg-Kohn map for molecular excited states
https://www.nature.com/articles/s41467-022-34436-w
Nature
Machine learning the Hohenberg-Kohn map for molecular excited states
Nature Communications - Density functional theory provides a formal map from the electron density to all observables of interest of a many-body system; however, maps for electronic excited states...
PhD positions at University of South Carolina
Two PhD positions in computational materials science for quantum applications are available in the group of Dr. Sai Mu in the Department of Physics and Astronomy at University of South Carolina. The positions are available in Fall 2023. Research is focused on the first-principles calculations to understand the fundamental properties (electronic, magnetic, vibrational, transport properties) of advanced quantum materials towards applications in quantum information, energy conversion and information processing.
Desired qualifications:
Highly motivated students who have research interests and background in condensed matter physics and computational materials science are encouraged to apply. Candidate should have good communication skills and be able to work in a team. Any research experience with first-principles calculations is highly desirable.
How to apply:
Information about the PhD program in the department of Physics and Astronomy at University of South Carolina and how to apply can be found on the following website: https://sc.edu/study/colleges_schools/graduate_school/apply/degree_programs-application-requirements/physics-phd/index.php. The deadline of the application is flexible. If interested, please submit the application and email Dr. Mu (mus@mailbox.sc.edu) with your CV and a brief summary of your research experience and interests.
Two PhD positions in computational materials science for quantum applications are available in the group of Dr. Sai Mu in the Department of Physics and Astronomy at University of South Carolina. The positions are available in Fall 2023. Research is focused on the first-principles calculations to understand the fundamental properties (electronic, magnetic, vibrational, transport properties) of advanced quantum materials towards applications in quantum information, energy conversion and information processing.
Desired qualifications:
Highly motivated students who have research interests and background in condensed matter physics and computational materials science are encouraged to apply. Candidate should have good communication skills and be able to work in a team. Any research experience with first-principles calculations is highly desirable.
How to apply:
Information about the PhD program in the department of Physics and Astronomy at University of South Carolina and how to apply can be found on the following website: https://sc.edu/study/colleges_schools/graduate_school/apply/degree_programs-application-requirements/physics-phd/index.php. The deadline of the application is flexible. If interested, please submit the application and email Dr. Mu (mus@mailbox.sc.edu) with your CV and a brief summary of your research experience and interests.