From henrik.gronbeck at chalmers.se Sun May 2 12:00:02 2021 From: henrik.gronbeck at chalmers.se (=?windows-1250?Q?Henrik_Gr=F6nbeck?=) Date: Sun, 2 May 2021 10:00:02 +0000 Subject: [Chemicalphysicstheory] FW: [QE-users] The 2020/21 Benjamin Franklin Medal in Chemistry awarder to Roberto Car and Michele Parrinello awarded In-Reply-To: References: Message-ID: <7052b1afe7664f1380cfd429de318ab6@chalmers.se> Hej! In case you did not yet seen this. Henrik ________________________________________ From: users [users-bounces at lists.quantum-espresso.org] on behalf of Stefano Baroni [baroni at sissa.it] Sent: Saturday, May 1, 2021 3:37 PM To: Quantum ESPRESSO users Forum Subject: [QE-users] The 2020/21 Benjamin Franklin Medal in Chemistry awarder to Roberto Car and Michele Parrinello awarded Roberto Car and Michele Parrinello join Albert Einstein, Marie Sk?odowska Curie, and Stephen Hawking in the Empyrean of the Benjamin Franklin Medal laureates The 2020/21 Benjamin Franklin Medal in Chemistry, likely the most prestigious science prize in the USA, has been bestowed this year on Roberto Car and Michele Parrinello by the Franklin Institute in Philadelphia, for the groundbreaking work on molecular simulation they did in the Winter 1984-85. The Award Ceremony took place virtually on 29 April and can be viewed at https://www.youtube.com/watch?v=ZAgoVSdGqQ4&t=835s The Car-Parrinello method hardly needs any presentation to Quantum ESPRESSO enthusiasts. Let me just just remind that the cp.x component of Quantum ESPRESSO is the direct offspring of the code that Roberto and Michele developed in the Winter of 1984-85 and express my pride for the mention of Quantum ESPRESSO made in the award ceremony https://www.youtube.com/watch?v=ZAgoVSdGqQ4&t=1085s. The Quantum ESPRESSO team is as committed to methodological innovation and scientific rigor as Roberto and Michele have been since 1984. The Quantum ESPRESSO developers? and users? community felicitate Roberto Car and Michele Parrinello for their numerous and well deserved recognitions and wish to thank them for taking our community and science from infancy into adulthood. Thank you, Roberto and Michele! Best wishes to all. Stefano Baroni ? Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni (skype) There are two ways of doing a theoretical calculation: you should have either a clear physical model in mind, or a rigorous mathematical basis. You have neither. [E. Fermi to F.J. Dyson, as humbly reported by the latter] -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: ATT00001.txt URL: From bosio at chalmers.se Thu May 6 12:45:00 2021 From: bosio at chalmers.se (Noemi Bosio) Date: Thu, 6 May 2021 10:45:00 +0000 Subject: [Chemicalphysicstheory] Theory meeting Friday the 7th Message-ID: Hej, Tomorrow I?ll give a presentation about the issues with ceria and the formation of vacancies. You?re welcome to join. Cheers, Noemi Join from PC, Mac, Linux, iOS or Android: https://chalmers.zoom.us/j/5437437676?pwd=bjhEeWlEaHJwZWtOcWhsRUVSbkNZdz09 Password: 181726 -------------- next part -------------- An HTML attachment was scrubbed... URL: From henrik.gronbeck at chalmers.se Mon May 17 13:44:40 2021 From: henrik.gronbeck at chalmers.se (=?Windows-1252?Q?Henrik_Gr=F6nbeck?=) Date: Mon, 17 May 2021 11:44:40 +0000 Subject: [Chemicalphysicstheory] FW: Psi-k: International Workshop on Computer-Aided Materials Discovery In-Reply-To: References: Message-ID: ________________________________________ From: Psi-k Network [coordinator at psi-k.net] Sent: Monday, May 17, 2021 1:06 PM To: Henrik Gr?nbeck Subject: Psi-k: International Workshop on Computer-Aided Materials Discovery Event listings New post from Minkyu Park International Workshop on Computer-Aided Materials Discovery Dear Colleagues, I?m so excited and honor to inform you, Virtual Lab holds a virtual international workshop every Thursday from May 27 to June 24, 2021, ?International Workshop on Computer-Aided Materials Discovery, Research Paradigm Shift to the Platform? with five distinct sessions. This workshop will be organized by 100% invited pioneers to understand the latest research trends of leading researchers around the world on various topics (Automation, Data-driven Research, Artificial Intelligence, Methodology and Commercialization). Also, it will be a valuable chance/place to connect a global network. I attached first and second week details of workshop below, please secure your seat first! I will announce third-fifth week of this workshop details, as soon as possible. Register Here (FREE) https://www.materialssquare.com/workshop Week 1 (Automation) : May 27, 09:00 ? 12:00 (PDT) May 27, 18:00 ? 21:00 (CEST) 1. Nicola Marzari (EPFL) : ?Digital Infrastructures for Materials Discovery: The Convergence of Databases, Simulations, and Accelerators? 2. Seungwu Han (SNU) : ?Automation and Material Database : Present and Future? 3. Kristian S. Thygesen (DTU) : ?Atomic Simulation Recipes ? a Python Framework and Library for Automated Workflows? Week 2 (Data-Driven Research) : June 3, 09:00 ? 13:00 (PDT) June 3, 18:00 ? 22:00 (CEST) 1. Anubhav Jain (LBL) : ?Conducting and Enabling Data-Driven Research through the Materials Project? 2. Gian-Marco Rignanese (UCLouvain) : ?Materials Informatics: The Combined Power of High-Throughput ab Initio Calculations and Machine Learning? 3. Claudia Draxl (Humboldt) : ?From Data to Knowledge? 4. Stefano Curtarolo (Duke Univ.) : To be announced Week 3 ? 5 : To be announced Please contact Minkyu Park (minkyu.park at simulation.re.kr), Vice President of Virtual Lab, if you have any requests or questions. Deeply appreciate your interest, I hope see you soon. Minkyu Park https://psi-k.net/events/international-workshop-on-computer-aided-materials [http://trans.pepitrans02.com/OUNFSW?id=37357=e0gCBFBUVgIOSkUVGEIZQRZERBkYRhMTQRMSFRkTEBUUFBIUQ0NFFxkWRRUYQhlBFlQYXlAMc1AJUl5YXEFDG0dRTgVVUVQGAQ9dBQFUC1YBXVINRA5HRxEJHRpNQVFbRxpCURMKEUVYWBYFCkxaDltLK2x2IGBkXlpWSU8A] From bosio at chalmers.se Mon May 17 14:07:46 2021 From: bosio at chalmers.se (Noemi Bosio) Date: Mon, 17 May 2021 12:07:46 +0000 Subject: [Chemicalphysicstheory] Theory meeting Friday 21st Message-ID: <37918DC1-B683-4DFB-A104-C1292E75B6BA@chalmers.se> Hej (again), This Friday Henrik is going to give a presentation for our theory meeting: "Are Ag-CHA and Au-CHA possible catalysts for the NH3-SCR reaction?" You?re welcome to join. Cheers, Noemi Join from PC, Mac, Linux, iOS or Android: https://chalmers.zoom.us/j/5437437676?pwd=bjhEeWlEaHJwZWtOcWhsRUVSbkNZdz09 Password: 181726 -------------- next part -------------- An HTML attachment was scrubbed... URL: From palvaro at chalmers.se Mon May 31 14:58:32 2021 From: palvaro at chalmers.se (Alvaro Posada Borbon) Date: Mon, 31 May 2021 12:58:32 +0000 Subject: [Chemicalphysicstheory] visualizing OUTCARs in vera or hebbe Message-ID: <9d81e472b86a4f9296d3eb9d8c976d31@chalmers.se> Good people! If you have had issues making energy plots in the ASE GUI (when trying to visualize the OUTCAR in vera for example), one can change the matplotlib backend interpreter directly in the .bashrc (export MPLBACKEND=TkAgg). I never thought of this before, but it works! (Maybe its just me having these annoying situation) If you ever had this problem, that is a solution. Cheerio, A. Alvaro Posada-Borb?n PhD in Materials Science Chalmers University of Technology -------------- next part -------------- An HTML attachment was scrubbed... URL: