4 Questions 8 Answers 0 Followers
Questions related from Bibek Chettri
Hi, I am trying to study the charge transfer of certain molecules to understand the sensing properties. I have calculated the Mulliken population using Quantum ATK tools. Now how can I understand...
06 August 2021 687 2 View
Hello, I have been working with DFT (GGA) in QuantumATK, and now I need to perform DFT+U calculations. Since I am very new to DFT+U calculation, I do not have an idea of the exact value of U. I...
01 January 1970 4,842 2 View
What is the difference between PBE and HSE06 in DFT? For what type of calculation/materials do we employ PBE and HSE06? Thank You in advance.
01 January 1970 1,895 5 View
The electrical conductivity is given by σ = σ0. e (-Eg/2KT) Here, σ0 is a constant, Eg is the bandgap and T is the temperature. What is the exact value of σ0 in the above equation? How do we find...
01 January 1970 6,295 5 View