Density functional theory software
The Vienna Ab initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. The basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock exchange (e.g. HSE, PBE0 or B3LYP), many-body perturbation theory (the GW method) and dynamical electronic correlations within the random phase approximation (RPA) and MP2. Originally, VASP was based on code written by Mike Payne (then at MIT), which was also the basis of CASTEP. It was then brought to the University of Vienna, Austria, in July 1989 by . The main program was written by , who joined the group at the in January 1993, and Georg Kresse. VASP is currently being developed by ; recent additions include the extension of methods frequently used in molecular quantum chemistry to periodic systems. VASP is currently used by more than 1400 research groups in academia and industry worldwide on the basis of software licence agreements with the University of Vienna. The latest version VASP.6.3.2 was released on 28 June 2022. (Wikipedia).
Beer Glass Modeling in GeoGebra 3D with Augmented Reality
Trig + Quadratic piecewise FN graph spun re: xAxis = #BarGlass! With #GeoGebra 3D & #AugmentedReality, the world = your Ss’ #3D modeling playground! Here, for Ss, #math becomes both a creative ART + modeling SCIENCE! #MTBoS #ITeachMath #NotRecommendingYouSendStudentsToTheBar 🙂
From playlist GeoGebra 3D with AR (iOS): Explorations, Demos, and Lesson Ideas
Beach Ball Modeling in GeoGebra 3D
#Math Ts: Your students CAN create & model in #3D using concepts they learn in #algebra & #geometry curricula. And #GeoGebra 3D = a great setting for this. Will post a quick video later this week re: how this was made. More to start: https://www.geogebra.org/m/cqt9tnu8.
From playlist GeoGebra 3D with AR (iOS): Explorations, Demos, and Lesson Ideas
More Composite Solid Modeling & Testing In GeoGebra 3D with Augmented Reality
#Math Ts: Geometric constructions & transformations really come alive when building mathematical models in #GeoGebra #3d! And #AugmentedReality lets us test the accuracy of these models! More info re: getting started: https://www.geogebra.org/m/cqt9tnu8. #maths #EdTech
From playlist GeoGebra 3D with AR (iOS): Explorations, Demos, and Lesson Ideas
Garnet Chan - Lattice models and ab initio descriptions of correlated materials - IPAM at UCLA
Recorded 11 April 2022. Garnet Chan of California Institute of Technology, Chemistry, presents "Lattice models and ab initio descriptions of correlated materials" at IPAM's Model Reduction in Quantum Mechanics Workshop. Abstract: I will describe some work in our group and with collaborator
From playlist 2022 Model Reduction in Quantum Mechanics Workshop
Markus Aichhorn - LDA+DMFT Part I
PROGRAM: STRONGLY CORRELATED SYSTEMS: FROM MODELS TO MATERIALS DATES: Monday 06 Jan, 2014 - Friday 17 Jan, 2014 VENUE: Department of Physics, IISc Campus, Bangalore PROGRAM LINK : http://www.icts.res.in/program/MTM2014 The realistic description of materials with strong electron-electro
From playlist Strongly correlated systems: From models to materials
Lec 14 | MIT 3.320 Atomistic Computer Modeling of Materials
Molecular Dynamics II View the complete course at: http://ocw.mit.edu/3-320S05 License: Creative Commons BY-NC-SA More information at http://ocw.mit.edu/terms More courses at http://ocw.mit.edu
From playlist MIT 3.320 Atomistic Computer Modeling of Materials
Composite Solid Modeling in GeoGebra 3D with Augmented Reality
More info: https://www.geogebra.org/m/cqt9tnu8 Shot on iPadPro.
From playlist GeoGebra 3D with AR (iOS): Explorations, Demos, and Lesson Ideas
Lec 25 | MIT 3.320 Atomistic Computer Modeling of Materials
Case Studies: High Pressure Conclusions View the complete course at: http://ocw.mit.edu/3-320S05 License: Creative Commons BY-NC-SA More information at http://ocw.mit.edu/terms More courses at http://ocw.mit.edu
From playlist MIT 3.320 Atomistic Computer Modeling of Materials
Math is Everywhere! More modeling in GeoGebra 3D with Augmented Reality
Shot on iPhone 10S Max
From playlist GeoGebra 3D with AR (iOS): Explorations, Demos, and Lesson Ideas
Math Is Everywhere! More Modeling in GeoGebra 3D with Augmented Reality
Shot on iPhone 10S Max
From playlist GeoGebra 3D with AR (iOS): Explorations, Demos, and Lesson Ideas
Program Summary Jim Stone Princeton University July 24, 2009
From playlist PiTP 2009
3D Composite Solid Modeling in GeoGebra 3D
Just for fun: Composite solid modeling in #GeoGebra #3d & #AugmentedReality using geometric transformations. https://www.geogebra.org/m/thjnm4zc #MTBoS #ITeachMath #math #maths #EdTech #mathematics #geometry #HSMath #HSMathChat #GeomChat
From playlist GeoGebra 3D with AR (iOS): Explorations, Demos, and Lesson Ideas
Composite Solid Modeling in GeoGebra 3D with Augmented Reality
GeoGebra Resource: https://www.geogebra.org/m/sABzKuZj Recorded on iPadPro.
From playlist GeoGebra 3D with AR (iOS): Explorations, Demos, and Lesson Ideas
ISTE 2019 GeoGebra 3D with Augmented Reality Demo
Shot on iPad. #GeoGebra #3D #AugmentedReality. Resource: https://www.geogebra.org/m/zfnt8hdc
From playlist GeoGebra 3D with AR (iOS): Explorations, Demos, and Lesson Ideas
Lec 1 | MIT 3.320 Atomistic Computer Modeling of Materials
Introduction and Case Studies View the complete course at: http://ocw.mit.edu/3-320S05 License: Creative Commons BY-NC-SA More information at http://ocw.mit.edu/terms More courses at http://ocw.mit.edu
From playlist MIT 3.320 Atomistic Computer Modeling of Materials
Unifying machine learning and quantum chemistry with a deep neural network | AISC
For slides and more information on the paper, visit https://ai.science/e/unifying-machine-learning-and-quantum-chemistry-with-a-deep-neural-network--LzeGRqxc5Sg38jE9eJjE Speaker: Reinhard J. Maurer; Discussion Moderator: Mehrshad Esfahani
From playlist ML in Chemistry
Lec 11 | MIT 3.320 Atomistic Computer Modeling of Materials
Finite Temperature: Review of Stat Mech and Thermodynamics Excitations in Materials and How to Sample Them View the complete course at: http://ocw.mit.edu/3-320S05 License: Creative Commons BY-NC-SA More information at http://ocw.mit.edu/terms More courses at http://ocw.mit.edu
From playlist MIT 3.320 Atomistic Computer Modeling of Materials
2011-04-29 Press the 3D button next to the resolution settings to see further 3D options. http://kostackstudio.de
From playlist Video Experiments
Shiang Fang: "Wannier function based electronic structure modeling for layered materials"
Theory and Computation for 2D Materials "Wannier function based electronic structure modeling for layered materials" Shiang Fang, Rutgers University New Brunswick/Piscataway Abstract: Two-dimensional layered materials have been under the investigations since the exfoliation of single-lay
From playlist Theory and Computation for 2D Materials 2020