建议做材料的第一原理计算的初学者，读读这篇综述文章：
Ann E Mattsson, Peter A Schultz, Michael P Desjarlais,
Thomas R Mattsson and Kevin Leung
Designing meaningful density functional theory calculations in materials science—a primer
Modelling Simul. Mater. Sci. Eng. 13 (2005) R1–R31 http://iopscience.iop.org/0965-0393/13/1/R01/
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