Work function of 0-D and 3-D using density functional theory?

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 to calculate the impurity carrier concentration in a host material by DFT calculations?

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

Electronic devices and their band gaps?

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

No title

Efficient DFT code for large quantum dots?

09 October 2016 7,192 11 View

Insulator, topological insulator and band insulator in terms of electronic band structure?

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.?

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

Which NEGF code can be used for the study of field effect transistor?

I am interested in freely available code.

07 August 2016 5,022 0 View

How can we calculate Photoluminescence (PL) by first principles calculations?

In addition to above question, could we calculate the characteristics of photodetectors by DFT/NEGF?

07 August 2016 1,744 0 View

Optimization with vasp?

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

How can we define or analyze the covalent bonding between two atoms on the basis of atomic radii and bond length between them?

Or in other way, what is the role of atomic radii and bond length distance between two atoms in the formation of covalent bonds?

06 July 2016 4,914 3 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

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

fatal error

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

fatal error

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

fatal error

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

Looking for Materials with high thermal expansion coefficient and high temperature resistance?

03 March 2021 8,272 1 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

How to code open-ended questions in SPSS?

Hello all, In SPSS I am going to code 2 open-ended questions. I have already read all the answers and I made a list of the most important categories to which I can code the answers. This question...

02 March 2021 1,757 4 View