Elementary Molecular Quantum Mechanics.pdf
10.6 MB
Elementary Molecular Quantum Mechanics: Mathematical Methods and Applications
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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 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
Google
HUANG GROUP
Chen Huang
Associate Professor
Department of Scientific Computing, Florida State University, Tallahassee, Florida
Email: chuang3@fsu.edu
2020- Associate Professor, Department of Scientific Computing, Florida State University
2014-2020 Assistant…
Associate Professor
Department of Scientific Computing, Florida State University, Tallahassee, Florida
Email: chuang3@fsu.edu
2020- Associate Professor, Department of Scientific Computing, Florida State University
2014-2020 Assistant…
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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
https://phys.org/news/2022-05-special-camera-intimate-helium-universe.html
phys.org
A special camera that can 'see' the intimate details of the helium-3 universe
A team of physicists at Lancaster University has developed a camera system that can be used to capture the shadow of a sample of helium-3. In their paper published in the journal Physical Review B, the ...
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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
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
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
Nature
Artificial intelligence-enhanced quantum chemical method with broad applicability
Nature Communications - Artificial intelligence is combined with quantum mechanics to break the limitations of traditional methods and create a new general-purpose method for computational...
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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)
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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/
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/
Nicolaus Copernicus University in Toruń
Nicolaus Copernicus University homepage.
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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
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
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
www.bam.de
Job openings - Research Assistant / Postdoc (m/f/d) - CALPHAD integrated phase-field modelling of grain boundaries
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
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/
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/
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Metallic five-membered ring pushes the boundaries of aromaticity
https://phys.org/news/2022-06-metallic-five-membered-boundaries-aromaticity.html
https://phys.org/news/2022-06-metallic-five-membered-boundaries-aromaticity.html
phys.org
Metallic five-membered ring pushes the boundaries of aromaticity
Researchers at Chemnitz University of Technology, Humboldt Universität Berlin and Philipps-Universität Marburg succeed in synthesizing a molecule that should not actually exist.
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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
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/
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/
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/
# 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/
psicode.org
v1.6 — May 2022 | Posts
Documentation Installers Source Release Notes Advertised Version: 1.6 Continuous Version: 1.6 Release Date: 19 May 2022 NYI Documentation: https://psicode.org/psi4manual/1.6.0/ NYI Availability: Public, GitHub source, CMake build, Conda binary installers…
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101 years ago, physicists made a critical discovery we still don’t understand
https://www.inverse.com/mind-body/nuclear-isomers-history
https://www.inverse.com/mind-body/nuclear-isomers-history
Inverse
101 years ago, physicists made a critical discovery we still don’t understand
Isomers have important applications in medicine. Here's the fascinating history of their discovery and a century spent studying them.
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
https://phys.org/news/2022-06-layered-quantum-materials-picture-electrons.html
phys.org
Experiments in twisted, layered quantum materials offer new picture of how electrons behave
A recent experiment detailed in the journal Nature is challenging our picture of how electrons behave in quantum materials. Using stacked layers of a material called tungsten ditelluride, researchers ...
Promising anticancer molecule identified
https://phys.org/news/2022-06-anticancer-molecule.html
https://phys.org/news/2022-06-anticancer-molecule.html
phys.org
Promising anticancer molecule identified
Researchers at Kanazawa University in collaboration with teams from Toyama Prefectural University and BioSeeds Corporation report in ACS Applied Materials & Interfaces the identification of a molecule ...
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Watch "Introduction to CP2K (6/7) - Metadynamics, NEB Methods (Marcella Iannuzzi)" on YouTube
https://youtu.be/t8jxq4e0Qtw
https://youtu.be/t8jxq4e0Qtw
YouTube
Introduction to CP2K (6/7) - Metadynamics, NEB Methods (Marcella Iannuzzi)
Recording of 6th lecture of 3-day introductory course to CP2K (https://www.cp2k.org) at Ghent University, organised by the HPC-UGent team (https://www.ugent.be/hpc/en).
Lecturer: Marcella Iannuzzi (Univ. of Zürich)
More information at:
* https://www.ug…
Lecturer: Marcella Iannuzzi (Univ. of Zürich)
More information at:
* https://www.ug…
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