With the development of computer technology, computational simulation and numerical calculation play an important role in the fields of physics, chemistry, biology, materials, and astronomy. Through calculations, complex problem solving can become more efficient and accurate. In recent years, first-principles calculations have become increasingly important in the study of the structure and physical properties of new materials, the microscopic mechanism of chemical reactions, and the exploration of basic physical properties of materials. As one of the most popular commercial software at present, VASP has gained wide international recognition in the field of computational simulation of materials. As a pre- and post-processing software for VASP, VASPKIT has been widely used by researchers from more than 100 countries.
In order to further expand the influence of VASPKIT, improve the efficiency of VASPKIT use and the in-depth user experience,The VASPKIT development team will cooperate with TEFS, the material computing and simulation platform of Tencent Quantum Laboratory, to hold the first VASPKIT+VASP software training course。Whether you are a beginner or an experienced researcher, this training will provide valuable hands-on methods and experience to support your progress in the field of computational materials science and quantum computing.
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Training time and location
Time:March 29 - March 31, 2024.
9:00-11:30 a.m. 13:30-17:30 p.m
Location:Online Tencent Meeting, please add customer service WeChat to get it before the class starts.
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Training content:
This training will:The system introduces the use of each module of the VASPKIT tool and the VASP software, including the calculation and analysis of charge density and chemical bonding, the calculation of dielectric and optical properties, the calculation of mechanical properties, and the calculation and analysis of band structure
For participants in the training, they will receive the following benefits
1.The vaspkit development team will provide it for freeVaspkit souvenirswithOne year of access to Vaspkit Pro for Business
2.The TEFS team will provide the trainingCPU computing power support for the whole process of TEFS platform usage guidance and training
Try the NVIDIA V100 accelerated VASP version for free
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Course Schedule
The training uses the TEFS platform, and participants need to bring their own computers
(1) Tefs & Vaspkit Pro software hands-on practice (day 1).
1.Introduction to the TEFS material computing platform.
2.Training on the use of TEFS.
3.Vaspkit Pro installation and initial configuration.
4.Introduction to the functions and practical demonstrations of each module of VASPKIT Pro.
5.A practical case for the VASPKIT Pro auto-draw feature.
6.Example of a VASPKIT Pro structural modeling operation.
Molybdenum disulfide (H-MOS2) nanotubes.
Molybdenum disulfide-phosphoene heterojunction.
(2.1) Charge density and bond correlation calculations and analysis (Day 2).
1.Partial charge density calculation and post-processing.
2.Charge density difference calculation and post-processing.
3.Bader charge calculation and analysis.
4.ELF calculations and in-depth analysis of 2D ELF and 1D profile curves.
5.Introduction to Bond Order.
6.COHP and COBI calculations and in-depth analysis.
Charge difference and spin difference density maps of molybdenum disulfide (H-MOS2) nanoribbons containing crevice defects.
A, B) Charge density equivalence plots of chromium diselenide (H-CrSe2) monolayer valence band top, conduction band bottom, and (C) differential charge density and (C) ELF equivalence plots.
Band decomposed charge density of CSPBi3 valence top and conduction band bottom, SBN three-dimensional electron local function ELF and corresponding one-dimensional ELF distribution.
(2.2) Dielectric and optical property calculations
1.Static permittivity (including ion and electron contribution fractions) and Bonn effective charge calculation.
2.The exciton binding energy is calculated by empirical formula.
3.Optical absorption, reflection spectroscopy, refraction spectroscopy, etc.
4.Scissor operators and PHS corrections for optical absorption curves.
5.Transition Matrix Elements and JDOS Processing.
6.Calculation of theoretical photoelectric conversion efficiency.
7.An example of an in-depth analysis of optical absorption.
Spectrum of absorption, refractive index, reflection and extinction coefficient of crystalline silicon as a function of incident light frequency.
Light conductivity and absorption spectra of graphene monolayers (a, b) and black phosphorene monolayers (c, d).
(2.3) Calculation of mechanical properties:
1.Calculation of mechanical constants CIJ, etc., and various modulies (three methods).
2.Angle-dependent post-processing of mechanical properties.
3.An introduction to the calculation of stress-strain curves.
4.Introduction to the analysis of mechanical properties with examples.
Schematic diagram of the anisotropy of mechanical properties of three-dimensional materials.
Anisotropic distribution of Young's modulus and Poisson's ratio of a two-dimensional twisted phase molybdenum disulfide (T'-MOS2) monolayer.
(3.1) Band Structure Definition and Classification (Day 3).
1.Basic band diagram and material classification.
2.Spin polarization band plot.
3.Element and orbit projection band plots.
4.3D band plot of a 2D material.
5.Reverse fold band.
Spin projection bands of molybdenum disulfide (MOS2) monolayer.
a,b) Projected energy bands and density of states of bismuth chloride (Biclo); (c, d) Orbital projected band and density of states of a graphene monolayer.
3D and 2D projected bands of a, b) molybdenum ditelluride (Mote2) monolayer and (C, D) bismuth iodolite (BIIO) monolayer.
Comparison of the inverted bands of intact 4x4 molybdenum disulfide monolayer supercells and sulfur-vacancy supercells.
(3.2) Band structure analysis
1.Semiconductor band analysis.
2.Metal band analysis.
3.Semi-metal band analysis.
4.Semiconductor heterojunction band analysis.
a) 3D band projection of chromium diselenide (H-CrSe2) monolayer valence band and conduction band; (b) two-dimensional projection maps, band and element projection density of states maps, and (c) their COHP plots.
Orbital projection band plots of chromium diselenide (H-CrSe2) monolayer of Se (A) and Cr (B).
Chromium diselenide (H-CrSe2) monolayer orbital bonding analysis.
Anisotropic plots of holes, electron effective masses of boron nitride (Bn) monolayers (A, B) and bulk silicon (Si) crystals (C, D).
Orbital projection of copper (Cu) and vanadium (V) Fermi surfaces.
Band plots of semimetals with honeycomb-cage lattice structures, the former being a typical Dirac semimetal, and the latter being a polarized Dirac semimetal, or half Dirac semimetal, with a honeycomb-cage lattice structure
Orbital projection band plots of Mo(a) and S(B) elements of the monolayer of twisted phase molybdenum disulfide (T'-MOS2).
Four
Trainers
Vaspkit development team members with rich experience in scientific research and online training.
Mr. WangVaspkit software development team leader and main developer. Mr. Wang is the first author or corresponding author in J phys. chem. lett.、phys. rev. b、comput. phys. commun.、adv. funct. mater.and other journals, 3 articles have been cited more than 100 times, 1 article was selected as China's 100 most influential international academic articles (2021), and led the development of an independent and controllable first-principles high-throughput material physical property analysis program VASPKIT, which has more than 80,000 lines, and has been widely recognized in the field of material calculation and simulation. In addition, Prof. Wang also led the development of the high-throughput materials modeling software AtomKit. The software integrates crystal structure modeling, editing, structure conversion and other functions, with more than 30,000 lines, cross-platform operation, simple and friendly interface, out-of-the-box and other characteristics.
Mr. Tang is mainly engaged in the simulation and calculation of photoelectric, ferroelectric, piezoelectric and other properties. As the first author or corresponding author in SCI adv.、j. am. chem. soc.、acs. energy lett.、nano lett.、phys. rev.He has published more than 20 articles in B and other journals, and has been cited more than 4,000 times by Google Scholar. Experience in multiple offline trainings.
Mr. Liu is mainly engaged in the computational simulation of two-dimensional materials and the analytical modeling of their physical properties, and is good at band modeling analysis and symmetry analysis based on group theory. In J phys. chem. lett.、phys. rev. b、phys. chem. chem. phys、j. phys. condens. matter.and other journals published more than 10 articles. Experience in multiple offline trainings.
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Training fees
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Payment Method
1.Please send the registration fee by bank transfer to the training organizer "Xi'an Aikaiqi Technology *** Account:".
Account name: Xi'an Aikaiqi Technology***
Bank: Industrial and Commercial Bank of China Co., Ltd. *** Xi'an East Street Branch.
Account Number: 3700020209200180423
Unified Social Credit**: 91610103MA7C1GU51T
Please be sure to leave a message after the remittance: vaspkit training course + name + contact**, in order to confirm your remittance in time, after the remittance is successful, please scan or screenshot the remittance receipt and send it to the mailbox (vaspkit@gmail.) by e-mailcom)。
Note: Invoices can be issued upon successful registration
Customer service contact (students who have successfully registered must add customer service WeChat):
Postscript:
As a pre- and post-processing software for VASP, VASPKIT has been widely used by researchers from more than 100 countries, including teachers and students from Harvard University, Princeton University, Massachusetts Institute of Technology, University of California, Berkeley, University of Cambridge, University of Tokyo, and many universities in China. The software has more than 2,000 times a month, and he cites more than 100 times a monthIt has been cited more than 2,300 times by journals such as Nature, Science, Nature Physics, Nature Materials, Nature Chemistry, Nature Photonics, Nature Catalysis, Nature Communications, Science Advances, PRL, and JACS (Google Scholar). Vaspkit** was selected as one of the 100 most influential international academic papers in China in 2021, and was among the most cited Chinese scholars** in the field of physics research from 2018 to 2022Ranked fourth.
Introduction link to the TEFS platform:
The TEFS platform has been updated and the machine learning module has been launched!
VASPKIT Pro settled in Tencent TEFS to jointly promote the development of computing materials.
atomkit.html
We cordially invite you to participate
Explore the breadth and depth of this field of knowledge together