Dear Computational Physicists,
Can you please explain in simple terms the Cohen-Chadi scheme for k-point sampling. And also why it is not preferred in density functional theory calculations of periodic systems over the Monkhorst-Pack scheme, please.
Graphene is Organic or Inorganic material... In which of these two classifications graphene fits in ?
06 July 2018 5,377 2 View
05 June 2017 1,192 6 View
The work function of gold (5.2 eV) is higher than silver (4.4 eV). Does it mean, removing an electron from the surface of gold needs more energy and is difficult than silver?
03 April 2017 9,884 3 View
Energy of an electron dominant system decreases when positive voltage is applied, while it increases when negative voltage is applied, why?
02 March 2017 7,207 0 View
Are the dative bond electrons less localized than other covalent bond electrons, since the dative bond electrons come from same atom and the other atom handles extra electron.?
02 March 2016 4,423 1 View
Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1
17 August 2021 0 0 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
20 June 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
The role of climate change influencing the human behavior as well as economics interest
01 June 2021 0 0 View