Density functional theory based calculations for high pressure research

作者：Winkler Bjoern^*; Milman Victor

来源：Zeitschrift fur Kristallographie, 2014, 229(2): 112-122.

DOI：10.1515/zkri-2013-1650

• density functional theory
• exchange-correlation functional
• high pressure
• elastic coefficients
• phase transitions
• lattice dynamics

Density functional theory based calculations are commonly employed to complement experimental high pressure research. Here, a brief overview of the underlying theory and available codes is provided, followed by some applications. The influence of the choice of the exchange-correlation functional on predicted structural parameters and physical properties is discussed.

• 出版日期2014