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晶体结构数据库:(1)ICSD – the Inorganic Crystal Structure Database 无机晶体数据库。 http://www2.fiz-karlsruhe.de/icsd_home.html (2)CCDC – The Cambridge Crystallographic Data Centre 剑桥晶体数据库 https://www.ccdc.cam.ac.uk/ (3) COD – 开放晶体结构数据库(Crystallography Open Database) http://www.crystallography.net/cod/ (4) Materials Project(强烈推荐) https://materialsproject.org/ (5) AMCSD – American Mineralogist Crystal Structure Database,美国矿物质晶体结构数据库 http://rruff.geo.arizona.edu/AMS/amcsd.php, (6)AFLOW:http://www.aflowlib.org/ (7)拓扑材料:(该部分内容参考:http://blog.sciencenet.cn/blog-1502061-1130705.html) Materiae :http://materiae.iphy.ac.cn/#/ Topological Materials Arsenal:https://ccmp.nju.edu.cn/ Topological Materials Database: http://topologicalquantumchemistry.org/#/ (8)二维材料: Materials Cloud:https://www.materialscloud.org/discover/2dstructures/dashboard/ptable 2D Materials:https://materialsweb.org/twodmaterials (9)超导材料: 第I类超导体:http://www.superconductors.org/Type1.htm 第II类超导体:http://www.superconductors.org/Type2.htm (10)磁结构数据库: MAGNDATA: http://webbdcrista1.ehu.es/magndata/index.php?show_db=1 相关第一性原理计算程序主页VASP: Vienna Ab-initio Simulation Package主页:www.vasp.at VASP官网vasp简介:https://www.vasp.at/index.php/about-vasp/59-about-vasp CP2K主页: www.cp2k.org Quantum espresso 主页:https://www.quantum-espresso.org/ abinit主页:https://www.abinit.org/ Castep主页:http://www.castep.org/ MS的介绍可以到创腾科技的网站上看:http://www.neotrident.com/product/detail.aspx?id=9 VESTA:http://jp-minerals.org/vesta/en/ Jmol:http://jmol.sourceforge.net/ VASPKIT:http://vaspkit.sourceforge.net/ VASPKIT手册:https://tamaswells.github.io/VASPKIT_manual/manual0.73/vaspkit-manual-0.73.html qvasp:https://sourceforge.net/projects/qvasp/ VTST脚本库:http://theory.cm.utexas.edu/vasp/scripts.html P4vasp:http://www.p4vasp.at wxDragon:http://www.wxdragon.de/ phonopy:https://atztogo.github.io/phonopy/ phono3py:https://atztogo.github.io/phono3py/ Atomic Simulation Environment:https://wiki.fysik.dtu.dk/ase/ Pymatgen (Python Materials Genomics) :https://pymatgen.org/ CatMap:https://catmap.readthedocs.io/ Lobster:http://schmeling.ac.rwth-aachen.de/cohp/index.php?menuID=6 Periodic NBO:https://schmidt.chem.wisc.edu/nbosoftware ssAdNDP:http://ion.chem.usu.edu/~boldyrev/ssadndp.php Wannier90:http://www.wannier.org/ BoltzTraP:https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/ 学习资料:VASP英文学习资料,VASP官网(可能需要翻墙) documentaion: https://www.vasp.at/index.php/documentation 最新的VASP workshop(推荐): 2017年:http://cms.mpi.univie.ac.at/wiki/index.php/VASP_workshop 2016年:http://cms.mpi.univie.ac.at/wiki/index.php/NERSC_Berkeley_2016 A 3-day VASP Workshop at NERSC (2016): https://www.bilibili.com/video/av50761532?from=search&seid=301275256182197154 http://www.nersc.gov/users/training/events/3-day-vasp-workshop/ 文档资料链接:https://pan.baidu.com/s/1w5drGqQtWT6dWznk_l9uig 提取码:6pb5 National Energy Research Scientific Computing Center,这是VASP更新5.4版本以后,由VASP作者之一Martijn Marsman讲解的,适合有一定基础的同学看,有配套的ppt和完整的视频。 VASP Workshop (2014): 美国布鲁克黑文国家实验室(Brookhaven National Laboratory,简称BNL) 举行的vasp workshop,更为详细内容也更为丰富。 https://wiki.bnl.gov/CFN-Computation/index.php/Workshop2014 网盘:链接:https://pan.baidu.com/s/1-Wv6TtAoapS-W1KiA2eh1Q 密码:0nnn VASPwiki上所有的计算案例: https://cms.mpi.univie.ac.at/wiki/index.php/Category:Examples VASP官方论坛:(需要vasp license注册) https://cms.mpi.univie.ac.at/vasp-forum/forum.php 最好的中文资料:大师兄科研网 http://www.bigbrosci.com VASP 0基础入门中文视频资料: https://space.bilibili.com/45550176/#/ 第一性原理计算相关博文专栏: 学术之友微信公众号和知乎专栏:https://zhuanlan.zhihu.com/gangtangdft 兰一CP2k知乎专栏:https://zhuanlan.zhihu.com/cp2k-tutorial 一个人就是一个叠加态(Li pai):http://blog.sina.com.cn/lipai91 ruichun xiao:http://blog.sciencenet.cn/home.php?mod=space&uid=1502061 yunhai Li:http://blog.sciencenet.cn/home.php?mod=space&uid=2909108 jicun Li:http://blog.sciencenet.cn/home.php?mod=space&uid=548663 Pengfei Liu: http://blog.sciencenet.cn/home.php?mod=space&uid=3352196 zheyong fan:http://blog.sciencenet.cn/home.php?mod=space&uid=3102863 zhaofu zhang: http://blog.sciencenet.cn/u/zhangfrank zhibin gao:http://blog.sciencenet.cn/home.php?mod=space&uid=1524047 xiaoxia yu:http://blog.sciencenet.cn/home.php?mod=space&uid=3222255 zhiqiang zhao:http://blog.sciencenet.cn/home.php?mod=space&uid=3388193 lingju guo:http://blog.sciencenet.cn/home.php?mod=space&uid=478347 Jin-Cheng Liu:http://blog.wangruixing.cn/ 叶小球:http://blog.sciencenet.cn/home.php?mod=space&uid=567091 Nan Xu github:https://github.com/tamaswells QijingZheng github:https://github.com/QijingZheng Chenists github:https://github.com/Chenists/VASP ChengCheng Xiao github:https://github.com/Chengcheng-Xiao?tab=repositories ShaoZhengjiang github:https://github.com/PytLab 量子化学学习网站: 思想家公社的门口: http://sobereva.com 谈谈学量子化学如何正确地入门: http://sobereva.com/355 计算化学公社论坛: http://bbs.keinsci.com/forum.php 补充内容单位转化: http://www.colby.edu/chemistry/PChem/Hartree.html https://www.unitconverters.net/length-converter.html 狄拉克符号: https://en.wikipedia.org/wiki/Bra%E2%80%93ket_notation 算符: https://en.wikipedia.org/wiki/Operator_(physics) VASP中所支持的GGA泛函: http://cms.mpi.univie.ac.at/wiki/index.php/GGA 空间群对称性和其布里渊区的信息:http://cryst.ehu.es/ http://www.cryst.ehu.es/cryst/get_kvec.html 看布里渊区和自动生成高对称点路径的网站: https://www.materialscloud.org/work/tools/seekpath ISMEAR,SIGMA控制如何处理费米能级附近,分数占据的轨道和能级的展宽。 vaspwiki:http://cms.mpi.univie.ac.at/wiki/index.php/ISMEAR 简单的原理介绍:https://docs.quantumwise.com/v2017/manuals/technicalnotes/occupation_methods/occupation_methods.html 傅里叶变换科普: https://zhuanlan.zhihu.com/p/19763358 关于VASP电子步能量输出内容的细节的讨论: https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=273 |