Alvin Chen

4 Questions 5 Answers 0 Followers

Questions related from Alvin Chen

Why Bader charge analysis doesn't compare to EDDM?

In my research, I use the CASTEP package in Materials Studio. (The functional is GGA-PBE) I doped the transition metals (Pd, Pt) on the g-C3N4 sheet for enhancing hydrogen adsorption. The attached...

30 April 2025 9,493 2 View

What is the reason of unresonable adsorption energy?

In my case, I use CASTEP with GGA-PBE and apply the Grimme method for DFT-D correction. My structure is a 2 × 2 × 1 g-C3N4 monolayer. I am conducting calculations on hydrogen storage. When the...

23 September 2024 7,209 3 View

The difference between Hubbard U and LDA+U of DFT calculation?

I am using Materials Studio and the CASTEP software package. I would like to apply Hubbard U corrections to a model that includes transition metals. Should I directly adjust the Hubbard U values...

11 August 2024 6,097 2 View

DFT calculation method to enhance the speed of spin polarization?

I attempted calculations for hydrogen adsorption on transition metal-doped g-C3N4. I want to know if it is possible to perform geometry optimization without enabling spin polarization, and then...

20 May 2024 3,389 7 View