Yixian Liu

5 Questions 11 Answers 0 Followers

Questions related from Yixian Liu

How to handle Hartree potential operator in Kohn-Sham equation in a calculaiton?

Hi all, Is there anyone possessing the experience of coding DFT scripts (by solving Kohn-Sham equation)? Recently I try to code one for a hydrogen atom array which is periodic in space (one...

05 June 2024 8,179 4 View

What's a proper size of cell for VASP elastic constant calculation (IBRION=6)?

Hi all, I have a little question when calculating the elastic constants of metals by VASP (IBRION=6). I heard from someone that the determination process includes moving single atom thus I need...

26 July 2019 2,420 0 View

Is there anyone who study the age hardening or precipitate?

My project is Mg alloy, and I find that in some dilute Mg alloy system, e.g, Mg-Nd, the precipitate do not form something with low atom percent of Nd; on the contrary, the first phase is Mg7Nd,...

28 September 2016 1,372 11 View

The code for calculating DOS of metal

Hi all, I am looking for a code or package to calculate density of state in metal (Mg alloy). Previously I used VASP but it is not reliable for high energy states. Also, I see many others using...

01 January 1970 5,392 6 View

Is there anyone who know about Hellmann-Feynman theorem?

Hi all, When I study solid state physics, an equation and its derivation process make me very confused. In a nut shell, during the process author use H|ψn>=En|ψn>, which is easy to...

01 January 1970 5,431 3 View