DFT is Density functional theory. By using this we can find out many properties. There are so many packages developed based on DFT. Examples are VASP, CASTEP, QUANTUM ESSPRESSO...etc
http://www.google.com.sg/#sclient=psy&hl=en&q=basic+of+density+functional+theory&aq=f&aqi=&aql=&oq=&pbx=1&fp=3e7cbec82e7f9171
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