How can we perform tight binding calculations? Any simulation package?
how can we calculate the work function of 0-D (quantum dot or nanocrystal or molecules) and 3-D (bulk) materials using density functional theory?
31 December 2018 1,100 3 View
How can we calculate the impurity (dopant) carrier (electrons and holes) concentration in the host material at 0K by DFT calculations and at room temperature by using semi-classical theory or some...
01 February 2017 6,603 2 View
Could anyone tell me that how to do equilibrium molecular dynamic simulation to calculate lattice thermal conductivity by using which code?
31 December 2016 575 0 View
Could anyone specify bandgaps with respect to applications or vice versa, please? For example, a semiconductor within some specified lower and upper limit may give highest performance as a solar...
10 November 2016 2,664 3 View
Efficient DFT code for large quantum dots?
09 October 2016 7,192 11 View
Dear respected researchers, Could you please explain the key differences between insulator, topological insulator and band insulator based on their band structures? Thank you!
08 September 2016 4,624 3 View
Could we calculate transistor properties by transiesta? or by some other code than ATK? I would prefer freely available code. Looking for your valuable comments. Thank you.
07 August 2016 3,026 0 View
I am interested in freely available code.
07 August 2016 5,022 0 View
In addition to above question, could we calculate the characteristics of photodetectors by DFT/NEGF?
07 August 2016 1,744 0 View
Dear experts, Please find attached structures of doped graphene during and after geometry optimization. I have optimized graphene supercell with substitutional doping in the hexagonal ring of the...
06 July 2016 7,728 8 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
