第一原理分子動力学プログラム STATE Senri Wiki

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  • 1 (2020-09-10 (木) 23:54:53)

STATE Example †

Some examples of STATE run are introduced in this section. More detail will be described in the tutorial.

• Preliminary
• CO molecule - SCF calculation of a molecule
• Crystalline Si - SCF band structure calculations of a solid
• Crystalline Na - SCF calculation of a solid
• Crystalline Mg - SCF calculation of a solid
• Crystalline Ni - SCF calculation of a solid with spin polarization
• C2H4 - Structural optimization of a molecule
• Crystalline Al - Cell optimization of a solid and the band structure calculation
• Cl/Al(100) - Structral optimization and vibrational mode analysis of an adsorption system
• C6H6 - Visualization of molecular orbitals
• TiO2 - DFT+Hubbard U correction for the d states