Blogging List
spintronics
- https://depletionregion.tistory.com/notice/149
CI-NEB
- EDIFFG = -0.01 is quite reasonable. You will probably not see much change in barrier heights if you go up to EDIFFG=-0.05
- EDIFF just needs to be low enough so that the forces are accurate enough for the specified optimizer to work properly. Again, 1e-4 is fairly safe.
- Try, first, EDIFF = 1E-4, EDIFFG = -5E-2, IBRION = 1, ISPIN = 1 (if it is non-magnetic). If it osciliates at near TS, EDIFF = 1E-6, EDIFFG = -3E-2, IBRION = 3. You should also reduce the k-point mesh for the initial try.
MD analysis
- https://www.mdanalysis.org/
Quantum Chemistry
Codes for HF
- http://nznano.blogspot.com/2018/03/simple-quantum-chemistry-hartree-fock.html
- https://joshuagoings.com/2013/04/24/hartree-fock-self-consistent-field-procedure/
-
https://joshuagoings.com/2017/04/28/integrals/
- https://github.com/jjgoings/McMurchie-Davidson
- http://code.activestate.com/recipes/578515-hartree-fock-scf/
- http://pyquante.sourceforge.net/
- http://www.chemsoft.ch/qc/fda.htm
- https://github.com/Paul-St-Young/cppDFT/tree/master/src
Nucleophilicity
nucleophilicity vs basicity
- https://www.masterorganicchemistry.com/2012/06/06/nucleophilicity-vs-basicity/
what makes a good nucleophile?
- https://www.masterorganicchemistry.com/2012/06/18/what-makes-a-good-nucleophile/
Excel
fitting
- https://stackoverflow.com/questions/10857252/quadratic-and-cubic-regression-in-excel
- http://cameron.econ.ucdavis.edu/excel/ex54regressionwithlinest.html
- test: 한글
vi editor commands
Linux
directory 구조 파악
- https://www.cyberciti.biz/faq/linux-show-directory-structure-command-line/
리눅스에서 top 명령어를 통한 CPU 점유율 확인 및 측정하기
- http://www.cubrid.com/tutorial/3794195
리눅스 코어별 CPU 사용률 확인
- https://zetawiki.com/wiki/리눅스_코어별_CPU_사용률_확인
가상메모리
- http://unicon.myds.me/bbs/board.php?bo_table=windows&wr_id=39
Linux - 시스템 관리 : 시스템 부하 체크
- http://develop.sunshiny.co.kr/951
리눅스 서버 60초안에 상황파악하기
- https://b.luavis.kr/server/linux-performance-analysis
vmstat 설명
- http://jikime.tistory.com/286
cygwin으로 Windows를 Linux처럼 쓴다.
- http://blog.xcoda.net/22
Computational Chemistry
DFT Lecture
- http://jdftx.org/PracticalDFT.html
DFT Tools
atomsk
- http://atomsk.univ-lille1.fr/index.php
VASP
CRYSTAL09
MacroDensity
- A set of python scripts to read in a electrostatic potentials and electron densities from electronic structure calculations and plot in a number of ways
- https://github.com/WMD-Group/MacroDensity
Visualizer
J-ice
- http://j-ice.sourceforge.net/
- online (use Internet Explorer for JAVA): http://j-ice.sourceforge.net/ondemand/index.html
TMP CHEM
Electrochemistry
proton affinity
- https://www.ks.uiuc.edu/Training/SumSchool/materials/sources/tutorials/05-qm-tutorial/part2.html
d-orbital splitting
- https://www.quora.com/What-are-t2g-and-eg-orbitals
- https://www.physicsforums.com/threads/eg-and-t2g-from-dos.446471/
VASP Cal. speed
- https://www.nsc.liu.se/~pla/blog/2015/01/12/vasp-how-many-cores/
Papers
Solid State Physics
ORR Intro
OER Intro
Molecular Quantum Mechanics
Surface Science
coverage
Symmetry
Birillouin zone sampling
- https://www.researchgate.net/post/Anyone_have_experience_with_K-point_sampling_for_electronic_and_phonon_structure_calculations
- https://www.researchgate.net/post/What_is_the_kpoints_in_electronic_structure_calculations
- http://www.iiserpune.ac.in/~smr2626/hands_on/week1/july1/bzsums_mastani.pdf
- https://universics.tistory.com/41
Python tips
Machine Learning
GRAPH CONVOLUTIONAL NETWORKS
- https://tkipf.github.io/graph-convolutional-networks/
Schrodinger eq. and machine learning
- http://kylemills.net/blog/category/deep-learning/schrodinger/
Crystal Graph Convolutional Neural Networks
- https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.120.145301
- https://github.com/txie-93/cgcnn
- https://github.com/tkipf/gcn
YouTube
Quantum computing
OpenFermion
- https://arxiv.org/abs/1710.07629
- https://github.com/quantumlib/OpenFermion
- https://anaconda.org/psi4/openfermion
article
- http://techm.kr/bbs/board.php?bo_table=article&wr_id=5264