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A group dedicated to everything about theoretical and computational/quantum chemistry.
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The latest Messages 5
2022-06-14 20:45:40
Postdoc Position in Computational Materials at Korea Institute of Science and Technology (KIST)
A one-year postdoctoral position with possible extension up to multi-years is available in the group of Dr. Jung-Hoon Lee (https://sites.google.com/site/junghoonleedavid/research-interests) at Korea Institute of Science and Technology (Seoul, South Korea). The position will focus on first-principles calculations of fundamental properties of energy materials including photovoltaic materials, porous materials, 2D materials, etc. This postdoc will closely collaborate with experimentalists.
Candidates must have received a Ph.D. degree in Materials Science, Physics, Chemistry, or Chemical Engineering from university with a track record in publishing scientific research in international peer-reviewed journals. Strong background in DFT calculations. To apply, please send a CV (including a list of three references) to Dr. Jung-Hoon Lee via below e-mail:
Dr. Jung-Hoon Lee (jhlee84@kist.re.kr or jhlee.david@gmail.com)
1.5K viewsedited 17:45
2022-06-14 17:27:03
336 views14:27
2022-06-13 17:14:35
Free and open source software for computational chemistry educationhttps://wires.onlinelibrary.wiley.com/doi/full/10.1002/wcms.1610
189 views14:14
2022-06-12 00:32:40
Aromaticity rules
191 views21:32
2022-06-11 15:24:24
226 views12:24
2022-06-10 12:50:28
Watch "Introduction to CP2K (6/7) - Metadynamics, NEB Methods (Marcella Iannuzzi)" on YouTube
276 views09:50
2022-06-09 15:48:26
Promising anticancer molecule identified
https://phys.org/news/2022-06-anticancer-molecule.html
290 views12:48
2022-06-09 14:33:22
Experiments in twisted, layered quantum materials offer new picture of how electrons behave
https://phys.org/news/2022-06-layered-quantum-materials-picture-electrons.html
286 views11:33
2022-06-07 09:29:54
101 years ago, physicists made a critical discovery we still don’t understand
https://www.inverse.com/mind-body/nuclear-isomers-history
192 views06:29
2022-06-07 02:46:11
The new Psi4 version 1.6 is available!
# New Methods
* ADIIS/EDIIS for RHF/UHF. Now the default.
* E(30)exch-ind term in SAPT2+3 without the S^2 approximation.
* Linear exchange matrix build (LinK) in Direct SCF algorithm.
* “Chain of Spheres” exchange. Used with density-fitted J, this is completely in-core and faster than DF for large system. Access through SCF_TYPE=COSX
# Performance Optimizations
* Improve performance for the DLPNO-MP2 algorithm on many-core machines by around 20%.
https://psicode.org/posts/v16/
216 viewsedited 23:46
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