목차
1. 머리말 1
2. MATLAB 3
2.1. MATLAB 3
2.2. MATLAB으로 하는 양자역학 계산 4
3. LAMMPS 4
3.1. LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) 4
3.2. LAMMPS 계산의 예 4
4. VASP 5
4.1. 양자역학의 세계 5
4.2. VASP 6
4.3. 대형 벌크 시스템의 계산 예들 7
4.4. GaAs nanowire의 성장 메커니즘 전산모사 예 7
5. 트렌드 8
5.1. Materials Studio; GUI 패키지 (GUI Package) 8
5.2. MedeA; GUI 패키지 (GUI Package) 8
5.3. Materials Project; Big Data 9
5.4. 국내동향; KIST/나노물질설계 및 2차전지 플랫폼 10
6. 참고 프로그램들 및 사이트들 10
7. 맺는 말 11
참고문헌 11
Table 1. TOP 5 sites of Supercomputers for November 2014 2
Table 2. Typical software Packages in Science and Engineering 2
Table 3. Various DFT Codes 6
Fig. 1. An adopted scene from the movie 'Transcendence'. 3
Fig. 2. Typical tools for computational materials science. 3
Fig. 3. Radial probability density of an H atom run by MAT LAB. 4
Fig. 4. Fracture of Si-CNT composite system by MD simulation (matrix; Si, reinforcing material; CNT). 5
Fig. 5. Examples of two worlds in one. 5
Fig. 6. Two worlds in one: The underlying quantum world was recognized ~250 years after the classical world. 5
Fig. 7. People who made the computational materials science possible. 5
Fig. 8. Flow of VASP. 6
Fig. 9. GaAs supercell with Si dopants in random positions, and a big void in the middle (5898 atoms, 23564 electrons, and about 14700 bands). 7
Fig. 10. Growth mechanism of GaAs nanowire by first-principles modeling. 8
Fig. 11. Typical images of Materials Studio. 8
Fig. 12. Image from an input window of MedeA. 8
Fig. 13. Counts of database on Materials Project. 9
Fig. 14. An example of Materials Project database; Mg₂Mo₃S₄(Note *.cif file is available). 9
Fig. 15. An example of Materials Project database; Structure of Mg₂Mo₃S₄ from the *.cif file. 9
Fig. 16. An example of Materials Project database; band structure and DOS of Mg₂Mo₃S₄. 9
Fig. 17. An example of Materials Project database; VASP INCAR file for the electronic structure calculation of Mg₂Mo₃S₄. 10