publication . Article . Other literature type . 2001

Efficient k⋅p method for the calculation of total energy and electronic density of states

Iannuzzi, Marcella; Parrinello, Michele;
Open Access English
  • Published: 01 Jan 2001
  • Publisher: American Physical Society
  • Country: Switzerland
Abstract
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells
Subjects
free text keywords: Department of Chemistry, 540 Chemistry
Related Organizations
28 references, page 1 of 2

0.5 1 1.5 3 3.5 4 4.5 2 2.5 Time (ps) FIG. 3. Potential energy during the MD run at 300 K. The M are equal to 50 amu and V t; s is incremented by a new Gaussian every 0.006 ps. s? is equal to 0.1, sk fluctuates between 0.02 and 0.055, and W between 2 and 10 kcal=mol. Some minimum energy configurations, encountered along the trajectory, are reported. (a) and (b) are Si6H8, (c) is Si6H6, and (d) and (e) are Si6H4

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publication . Article . Other literature type . 2001

Efficient k⋅p method for the calculation of total energy and electronic density of states

Iannuzzi, Marcella; Parrinello, Michele;