The 'Most Precise Measurement Yet' of an Electron's Dipole Moment Has Just Been Taken : ScienceAlert
https://www.sciencealert.com/the-most-precise-measurement-yet-of-an-electrons-dipole-moment-has-just-been-taken
https://www.sciencealert.com/the-most-precise-measurement-yet-of-an-electrons-dipole-moment-has-just-been-taken
ScienceAlert
The 'Most Precise Measurement Yet' of an Electron's Dipole Moment Has Just Been Taken
It could solve one of the Universe's biggest mysteries.
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A New Experiment Casts Doubt on the Leading Theory of the Nucleus - Nautilus
https://nautil.us/a-new-experiment-casts-doubt-on-the-leading-theory-of-the-nucleus-352026/
https://nautil.us/a-new-experiment-casts-doubt-on-the-leading-theory-of-the-nucleus-352026/
Nautilus
A New Experiment Casts Doubt on the Leading Theory of the Nucleus
By measuring inflated helium nuclei, physicists have challenged our best understanding of the force that binds protons and neutrons.
MIT Researchers Have Developed a Unified Framework that Uses Machine Learning to Simultaneously Predict Molecular Properties and Generate New Molecules Using Only a Small Amount of Data for Training - MarkTechPost
https://www.marktechpost.com/2023/07/11/mit-researchers-have-developed-a-unified-framework-that-uses-machine-learning-to-simultaneously-predict-molecular-properties-and-generate-new-molecules-using-only-a-small-amount-of-data-for-training/
https://www.marktechpost.com/2023/07/11/mit-researchers-have-developed-a-unified-framework-that-uses-machine-learning-to-simultaneously-predict-molecular-properties-and-generate-new-molecules-using-only-a-small-amount-of-data-for-training/
MarkTechPost
MIT Researchers Have Developed a Unified Framework that Uses Machine Learning to Simultaneously Predict Molecular Properties and…
To have a discovery via a Machine Learning algorithm, we need to have a large dataset of training data. There was a problem in predicting the molecular properties and generating new molecules. This can be solved via Machine Learning and Deep Learning approaches.…
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Now the excellent semi-empirical method GFN2-xTB has spin-polarized capabilities. Truly exciting news!
Read the paper: https://doi.org/10.1002/jcc.27185
Read the paper: https://doi.org/10.1002/jcc.27185
Wiley Online Library
High‐throughput screening of spin states for transition metal complexes with spin‐polarized extended tight‐binding methods
The semiempirical GFNn-xTB methods are extended with a spin-dependent energy term (spin-polarization), enabling the efficient screening of spin states for transition metal complexes. The performance ...
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The central role of density functional theory in the AI age | Science
https://www.science.org/doi/10.1126/science.abn3445
https://www.science.org/doi/10.1126/science.abn3445
Science
The central role of density functional theory in the AI age
Density functional theory (DFT) plays a pivotal role in chemical and materials science because of its relatively high predictive power, applicability, versatility, and computational efficiency. We review recent progress in machine learning (ML) model ...
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Researchers develop open-source software to speed up quantum research
https://phys.org/news/2023-06-open-source-software-quantum.html
https://phys.org/news/2023-06-open-source-software-quantum.html
phys.org
Researchers develop open-source software to speed up quantum research
Quantum technology is expected to fundamentally change many key areas of society. Researchers are convinced that there are many more useful quantum properties and applications to explore than those we ...
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Scientists Successfully Produce Slow Electrons in a Solution
https://scitechdaily.com/scientists-successfully-produce-slow-electrons-in-a-solution/
https://scitechdaily.com/scientists-successfully-produce-slow-electrons-in-a-solution/
SciTechDaily
Scientists Successfully Produce Slow Electrons in a Solution
An international group of scientists managed to produce slow electrons in a solution. These electrons could potentially enhance the efficiency of certain chemical reactions in the future. The original aim of this multinational research team was to detect…
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Scientists Have Developed the Whitest White Paint Ever Made—So Reflective It Can Cool Surfaces
https://news.artnet.com/art-world/scientists-have-developed-the-whitest-white-paint-ever-made-so-reflective-it-can-cool-surfaces-2338779
https://news.artnet.com/art-world/scientists-have-developed-the-whitest-white-paint-ever-made-so-reflective-it-can-cool-surfaces-2338779
Artnet News
Scientists Have Developed the Whitest White Paint Ever Made—So Reflective It Can Cool Surfaces | Artnet News
Scientists at Purdue University have a new version of their super-white acrylic paint that reflects 98.1 percent of sunlight.
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Postdoctoral Fellowship in India for Indian citizen
If you have defended or submitted your PhD thesis and have experience in DFT and MD simulations or Machine learning techniques, and want to pursue postdoctoral research in India, write to me ( Dr. Sarbani Ghosh: sarbani.ghosh@pilani.bits-pilani.ac.in) by 31st July. The screening will be started immediately.
If you have defended or submitted your PhD thesis and have experience in DFT and MD simulations or Machine learning techniques, and want to pursue postdoctoral research in India, write to me ( Dr. Sarbani Ghosh: sarbani.ghosh@pilani.bits-pilani.ac.in) by 31st July. The screening will be started immediately.
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PhD in Out-of-equilibrium and strongly correlated quantum matter
A Ph.D. position, starting in October 2023, on out-of-equilibrium and strongly correlated systems is available at the Department of Physics of the University of Salerno, Italy in the group of Prof. Adolfo Avella.
The research project regards the development and the application of novel theoretical methodologies for the analytical study and the numerical simulation of the optical (differential transient reflectivity, absorption, and transmission) and the spectroscopical (Tr-ARPES) response of real quantum materials brought out-of-equilibrium in pump-probe and/or electromagnetic cavity experimental setups. The main objective is to describe and understand the out-of-equilibrium behavior and time evolution of photo-injection processes, unconventional superconductivity, topological behavior, and strong correlations in prototypical semiconductors and transition-metal oxides for application in future electronics. The research project is carried out in close connection with a few teams of very excellent experimentalists in the field of ultrafast out-of-equilibrium solid-state physics.
Candidates should have adequate theoretical and/or computational physics skills, particularly for strongly-correlated and out-of-equilibrium systems [e.g. (non-equilibrium) Green's functions].
Application Deadline 18/08/2023
Please, send CV and expression of interest to:
Prof. Adolfo Avella
https://docenti.unisa.it/adolfo.avella
Dipartimento di Fisica "E.R. Caianiello"
Università degli Studi di Salerno
Italy
A Ph.D. position, starting in October 2023, on out-of-equilibrium and strongly correlated systems is available at the Department of Physics of the University of Salerno, Italy in the group of Prof. Adolfo Avella.
The research project regards the development and the application of novel theoretical methodologies for the analytical study and the numerical simulation of the optical (differential transient reflectivity, absorption, and transmission) and the spectroscopical (Tr-ARPES) response of real quantum materials brought out-of-equilibrium in pump-probe and/or electromagnetic cavity experimental setups. The main objective is to describe and understand the out-of-equilibrium behavior and time evolution of photo-injection processes, unconventional superconductivity, topological behavior, and strong correlations in prototypical semiconductors and transition-metal oxides for application in future electronics. The research project is carried out in close connection with a few teams of very excellent experimentalists in the field of ultrafast out-of-equilibrium solid-state physics.
Candidates should have adequate theoretical and/or computational physics skills, particularly for strongly-correlated and out-of-equilibrium systems [e.g. (non-equilibrium) Green's functions].
Application Deadline 18/08/2023
Please, send CV and expression of interest to:
Prof. Adolfo Avella
https://docenti.unisa.it/adolfo.avella
Dipartimento di Fisica "E.R. Caianiello"
Università degli Studi di Salerno
Italy
UNISA
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Physicists achieve breakthrough in Monte Carlo computer simulations
https://phys.org/news/2023-07-physicists-breakthrough-monte-carlo-simulations.html
https://phys.org/news/2023-07-physicists-breakthrough-monte-carlo-simulations.html
phys.org
Physicists achieve breakthrough in Monte Carlo computer simulations
Researchers at Leipzig University have developed a highly efficient method to investigate systems with long-range interactions that were previously puzzling to experts. These systems can be gases or even ...
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CP2K v2023.2 is available
The second CP2K release of the year is available bringing several new features for PBC computational chemistry:
* GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling (#2639, #2831)
* GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added (#2848)
* RTP: TD Field Velocity gauge and projection TD-MOs (#2623, #2744)
* RTP: Linear density delta kick and restart (#2543)
* RTP: Enabled ADMM with GAPW (#2729)
* Implementation of the NVPT for APTs and AATs in velocity form (#2568, #2561)
* Intrinsic Atomic Orbitals (#2707)
* Machine Learning: Add PyTorch interface, Nequip and Allegro models (#2420, #2528, #2722)
* k-points: Implementation of the DIIS/Diag. solver (#2721)
* TDDFPT: SOC absorption (#2859)
* GAPW triplet excitation energies and forces (#2837, #2861)
* EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780)
* Add cell symmetry HEXAGONAL_GAMMA_120 (#2758)
* Grid: Rename backends, change default to CPU (#2772, #2775, #2778)
* Grid: Enable GPU acceleration for large basis sets (#2787, #2793)
* FM: Add experimental support for NVIDIA cuSOLVERMp (#2860)
* Regtesting: Add --smoketest option (#2501)
* Add support for MPI Fortran 2008 bindings (#2486)
* Add support for Apptainer/Singularity containers (README)
https://github.com/cp2k/cp2k/releases/tag/v2023.2
The second CP2K release of the year is available bringing several new features for PBC computational chemistry:
* GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling (#2639, #2831)
* GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added (#2848)
* RTP: TD Field Velocity gauge and projection TD-MOs (#2623, #2744)
* RTP: Linear density delta kick and restart (#2543)
* RTP: Enabled ADMM with GAPW (#2729)
* Implementation of the NVPT for APTs and AATs in velocity form (#2568, #2561)
* Intrinsic Atomic Orbitals (#2707)
* Machine Learning: Add PyTorch interface, Nequip and Allegro models (#2420, #2528, #2722)
* k-points: Implementation of the DIIS/Diag. solver (#2721)
* TDDFPT: SOC absorption (#2859)
* GAPW triplet excitation energies and forces (#2837, #2861)
* EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780)
* Add cell symmetry HEXAGONAL_GAMMA_120 (#2758)
* Grid: Rename backends, change default to CPU (#2772, #2775, #2778)
* Grid: Enable GPU acceleration for large basis sets (#2787, #2793)
* FM: Add experimental support for NVIDIA cuSOLVERMp (#2860)
* Regtesting: Add --smoketest option (#2501)
* Add support for MPI Fortran 2008 bindings (#2486)
* Add support for Apptainer/Singularity containers (README)
https://github.com/cp2k/cp2k/releases/tag/v2023.2
GitHub
Release CP2K v2023.2 · cp2k/cp2k
GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling (#2639, #2831)
GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added (#2848)
RT...
GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added (#2848)
RT...
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New property of hydrogen predicted
https://phys.org/news/2023-08-property-hydrogen.html
https://phys.org/news/2023-08-property-hydrogen.html
phys.org
New property of hydrogen predicted
Hydrogen is the most common element in the universe. It determines the properties of stars and planets and is crucial for life on Earth—not least because of its role in climate-neutral energy supply. ...
Algorithm out of Google’s DeepMind finesses DFT calculations | Research | Chemistry World
https://www.chemistryworld.com/news/algorithm-out-of-googles-deepmind-finesses-dft-calculations/4014939.article
https://www.chemistryworld.com/news/algorithm-out-of-googles-deepmind-finesses-dft-calculations/4014939.article
Chemistry World
Algorithm out of Google’s DeepMind finesses DFT calculations
Machine learning creates algorithm that avoids large errors in solutions to certain problems
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Lanzhou University DFT Analysis Says Oxygen is the Key for Quality Superconducting in LK99 - Recommends Annealing in Oxygen | NextBigFuture.com
https://www.nextbigfuture.com/2023/08/lanzhou-university-dft-analysis-says-oxygen-is-the-key-for-quality-superconducting-in-lk99-recommends-annealing-in-oxygen.html
https://www.nextbigfuture.com/2023/08/lanzhou-university-dft-analysis-says-oxygen-is-the-key-for-quality-superconducting-in-lk99-recommends-annealing-in-oxygen.html
NextBigFuture.com
Lanzhou University DFT Analysis Says Oxygen is the Key for Quality Superconducting in LK99 - Recommends Annealing in Oxygen | …
Lanzhou University researchers analysis on improving the superconducting of LK99 with more oxygen. They conclude that the hybridization between the Cu
🔓 Open Access — Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysis
https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.27184?campaign=woletoc
https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.27184?campaign=woletoc
Wiley Online Library
Understanding chemistry with the symmetry‐decomposed Voronoi deformation density charge analysis
Follow the charges! The symmetry-decomposed Voronoi deformation density (VDD) method quantifies the charge flow associated with chemical bonding: (1) per atom; (2) per interaction type, that is, Paul...
Science Talks Lecture 69: First Principle Computational Chemistry: From ...
https://youtube.com/watch?v=dx_quy2v7TU&feature=share
https://youtube.com/watch?v=dx_quy2v7TU&feature=share
YouTube
Science Talks Lecture 69: First Principle Computational Chemistry: From molecules to Materials
ACS Science Talks features a series of lectures by many researchers in different diverse fields of chemistry from around the world. In this video, Professor Sourav Pal will give a presentation on First Principle Computational Chemistry: From molecules to…
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How Quantum Mechanics Predicts All The Elements
https://youtube.com/watch?v=tq_y1qOmUBE&feature=share
https://youtube.com/watch?v=tq_y1qOmUBE&feature=share
YouTube
How Quantum Mechanics Predicts All The Elements
Signup for your FREE trial to Wondrium here: http://ow.ly/dSdf30rNQ6w - Be sure to check out, "Understanding the Periodic Table" by Prof. Ron Davis - I highly recommend it!
References for further study:
Chart of shell structure of all atoms: https://tin…
References for further study:
Chart of shell structure of all atoms: https://tin…
Study discovers pairing of electrons in artificial atoms, a quantum state predicted more than 50 years ago
https://phys.org/news/2023-08-pairing-electrons-artificial-atoms-quantum.html
https://phys.org/news/2023-08-pairing-electrons-artificial-atoms-quantum.html
phys.org
Study discovers pairing of electrons in artificial atoms, a quantum state predicted more than 50 years ago
Researchers from the Department of Physics at Universität Hamburg, observed a quantum state that was theoretically predicted more than 50 years ago by Japanese theoreticians but so far eluded detection. ...