Lt. Dr. Viswanathan Ekambaram

4 Questions 2 Answers 0 Followers

Questions related from Lt. Dr. Viswanathan Ekambaram

What is the DFT accuracy limit that would distinguish total energy/cell for two values that are very close to each other?

Hi everyone. Kindly clarify it.

05 July 2022 1,913 2 View

How would your results i.e band gap predictions change if we adopted hybrid functionals instead of GGA functionals?

How band structure will change if we adopt hybrid functional rather GGA.

05 July 2022 5,294 1 View

LDA underestimates the lattice constant, while GGA overestimates. Who would synthesis a materials if these approximations set the two extreme limits?

LDA underestimates the lattice constant, while GGA overestimates. Can these two approximations set the two extreme limits for an experimentalist who would synthesize the materials in future?

05 July 2022 2,893 1 View

How can we plot shear stress - strain curve by theoretical DFT calculations?

Theoretical calculations of mechanical properties using Wien2k software gives only the bulk, Young and shear modulus also c11, c12 and c44 values. Under pressure I can able to calculate the...

25 April 2016 4,572 3 View