Sizhe Liu

3 Questions 5 Answers 0 Followers

Questions related from Sizhe Liu

Is there any way to build nanoparticle of molecular crystal in python?

Hi, I am doing some research on molecular crystal nanoparticles. My simulation needs to construct a nanoparticle for the molecular crystal material. However, the tools I found online (e.g....

09 September 2018 7,574 3 View

Semi-empirical Methods used to calculate lattice energy?

I am new to the lattice theory, but I know how to use DFT to calculate the ground-state energy. The ionic crystal material I am working on has complicated lattice structure. It has various kinds...

09 September 2018 7,266 4 View

Reasons for different one-electron energy contribution in Quantum Espresso

I am trying to compare two different atom arrangements in the same ionic crystal material by using quantum espresso. From the output files, I found that the one-electron energy contribution of...

01 January 1970 9,758 4 View