02 October 2018 2 884 Report

I was trying to calculate the eigenstate of molecularly projected self consistent Hamiltonian (MPSH) for two terminal molecular device in ATK-2016.3. The zero bias calculation can be done as it is given in the tutorials , but finite bias calculation is not there. I am looking for the bias dependent calculation. My question is that for finite bias MPSH calculation would I have to optimize the device geometry first in presence of applied bias? Please suggest me.

Thanks in advance

More Sumit Naskar's questions See All
Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View

How Can I bring as much common elements in steel as possible to calculate stable phase(s) in OpenCalphad?

As I was tweaking step-by-step OpenCalphad6 Macros step1.ocm involving phase and thermal property calculation of a High-speed steel, I could not incorporate more than 6 elements in the steel...

01 March 2021 8,840 1 View

For Carbon-emission free steelmaking by electrolysis with nonoxidizable electrode in EAF, what would be electrode material?

While CCS can be employed along with a conventional Carbon-efficient EAF steelmaking process (especially from iron ore) or even Hydrogen or hydrocarbon can bee passed through central electrode,...

30 January 2021 3,378 1 View

What are the factors on which exchange current density of an electrode depends, and how can they be predicted?

While surface roughness is an obvious factor, this is not what is exactly asked. Rather, periodic variation of exchange current density (of an electrode) with solution chemistry (of electrolyte)...

30 January 2021 4,886 5 View

What are the thermodynamic and kinetic similarities and differences among dendrite formation during solidification of metals, ceramics and polymers?

Basic dendrite formation of metallic alloys are explained by thermal and constitutional degree of supercooling and most-supercooled band of liquid somewhat ahead of solidification front that...

30 January 2021 8,450 2 View

Is it possible to economically reuse the heat content of water vapour that is generated during quenching of continuous casting of steel?

A huge amount of water is evaporated to cool down and solidify the liquid metal strands coming out of bottom of CCM mould. The steam contains significant latent and sensible heat energy, besides...

26 January 2021 3,446 4 View

Why it is not permissible to correct all 5 classical optical aberration (spherical, chromatic, coma, astigmatism, curvature of field) simultaneously?

When first order paraxial optics is expanded to third order optics (i.e. sin x~ x-x3/3! instead of sin x~x) , these 5 optical aberrations result in. What is the rigorous mathematical proof that,...

26 January 2021 8,666 4 View

Is it possible to prepare clay minerals by mixing pure oxides of required elements? What would be theoretical difficulties with it?

Practically this is not at all necessary. But theoretically, would hydrous/hydrothermal synthesis be enough (like mix 1 mole alumina gel and 4 mole silica gel and gently heat) or would it require...

26 January 2021 6,403 3 View

How to prove possibility/impossibility to analytically solve the functional equation f(a ln x^2)/f(x)=x/2a; and how to find out the solution?

This is my very first encounter with functional equation of this kind, and methods of series solution and differential equations are of not much help. The solution to this problem, or at least the...

25 January 2021 6,053 5 View

Similar questions and discussions
Energy minimization in LAMMPS using NVT ?

How do I do energy minimization in lammps with NVT ensemble ? I am using the following command and it does not seem to work. It stops at extremely high energy and gives me the error zero search...

01 March 2021 2,294 3 View

Why is the sum of the elements in a row in a Q matrix equal to zero?

When explaining substitution models, the substitutions are expressed as Q matrix. Why is the sum of the elements in a row zero?

28 February 2021 3,864 3 View

Why the CHi^2 is close to zero with a bad fitting but the Rp and Rwp are still high?

I am refining my XRD data using in FullProf program. The intensity of the modulated X-ray peaks is almost flat. I tried to adjust the peak intensities but unsuccessful. What is the reason? I guess...

23 February 2021 2,304 4 View

Can we use a compensation matrix with single staining that the negative population for each single staining is below zero?

Recently we used single staining to make a compensation matrix. But, for each single staining we saw that 13 to 25 percent of our negative population had been shown below Zero. In this situation...

21 February 2021 9,982 2 View

How to compare means of continuous data with zero-inflation and skew?

I have two groups (unpaired) of plant biomass measurements and want to know whether there is a test that can be used to determine statistical significance where assumptions are not violated. The...

18 February 2021 1,258 4 View

What does it mean if in mediation analysis the indirect effect is significant but is a larger b value than that of the direct effect?

I understand that for partial mediation to have occured the CI for the indirect effect must not cross zero and the b value for the indirect effect should be smaller than the b value for the direct...

14 February 2021 3,273 7 View

In DFT or HF, is it more expensive to calculate the H matrix or to diagonalize it?

I was wondering: in common DFT (or Hartree-Fock) algorithms/codes, and in particular in solving the Roothan equation, what is the most computationally expensive part: 1- evaluate all the terms of...

01 February 2021 396 2 View

T-test and Mann-Whitney U test on groups with different sample sizes and variances?

Hello I have 2 groups with different sample sizes of (experts: 5 to 8) and (Users: 28 to 35) answering 21 questions on a 7 points Likert scale about the importance of some dimensions for...

31 January 2021 3,885 7 View

How nessesary is working point zero charges for any adesorbent?

How nessesary is working point zero charges for any adesorbent? I want to know how suitable the surface of the material is good for adsorption. I got SEM and FTIR results and thought those are...

30 January 2021 5,120 2 View

Do you have an example of an algebraic Hamiltonian vector field which possess a finite number of periodic orbits?

Is there a polynomial Hamiltonian vector field with a finite number of periodic orbits? Please see this MO question:...

21 January 2021 1,673 4 View

Our partners will collect data and use cookies for ad personalization and measurement. Learn how we and our ad partner Google, collect and use data. Agree & close