What is the meaning of writting a comment on a published paper ?

When one writes a comment on a published paper , what is actually the intention of the commenting author ? To point out the mistakes or present complete solution . It is seen that very often...

01 February 2019 6,761 4 View

Can any one suggest how to calculate C when the Hamiltonian neither P nor T invariant ?

[H,P]=/=0;[H,T]=/=0;[H,PT]=/=0; then how to calculate C ? If one take C=0,this implies only zero charge particles exist for this type of H .Mathematically [H, CPT]=0. Or one can tell that...

31 December 2018 8,904 0 View

Why CPT is not a universal symmetry in non- relativistic quantum mechanics ?

In many cases non- relativistic operator even though reflect CPT invariance nature unlikely to reproduce complete real spectra. Is it true ? If so when ? If no when ? Your opinion will be highly...

31 December 2018 462 0 View

How to calculate charge operator for a 3x3 complex mayrix ?

Please suggest matrix method for calculating charge conjugation operator. Suppose one desires to apply matrix to study K^0; K^+;K^- . Then how to proceed .

11 December 2018 4,693 0 View

Do you accept parity violation in Quantum Mechanics ?

In my understanding parity is violated in many hermitian operators with susy or without susy . Interestingly hermitian matrix also comes under this P =/= P^-1

09 October 2018 7,523 0 View

How many + and - ve charges in a C(conjugate operator) ?

08 September 2018 603 0 View

Can I have two charge conjugate matrix for given complex matrix reflecting real eigenvalues ?

08 September 2018 2,381 0 View

No title

08 September 2018 8,205 0 View

Why product of two matrices are non-commutative in nature.?

07 August 2018 9,564 4 View

Can you suggest an application on matrix eigenvalue method to Economics or Business ?

Please suggest a suitable problem in Economics or Business where one can apply matrix eigenvalue method ? Give details. B.Rath

07 August 2018 2,805 1 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

How to calculate radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

25 January 2021 9,474 3 View

Solving diffusion- reversible chemical reaction equation: How to solve both terms numerically?

I am using finite difference method to discretize the parabolic equation (explicit method), but confused about the chemical reaction term. Solving the generic equation for i specie involves a...

24 January 2021 1,149 18 View

Doubt in DFT geometry preparation?

Hi all, I am trying to perform some ab inito DFT calculations using cp2k code. I have a unit cell of 120 atoms and would like to know how to refine or reduce the number of atoms in the unit cell...

20 January 2021 6,024 3 View

Why it is required to optimize a unit cell generated from cif lattice parameters and atomic coordinates during ab initio solid state calculations?

A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...

19 January 2021 9,883 3 View

Is it possible to calculate entalphy of LiBr/H2O or another solution if we know correlation of specific heat without using any software?

Is it possible to calculate entalphy of LiBr/H2O or another solution if we know correlation of specific heat without using any software?

17 January 2021 5,522 3 View

What is the best way to calculate electrical conductivity of semiconductors and the same system with a layer of oxide using Quantum Espresso?

I have tried BoltzTrap, and EPW but I'm not sure whether Boltzmann Transport Equation is a right approach for a complex system (semi cond. + an Oxide layer or even the semiconductor itself). Also...

11 January 2021 4,597 4 View

How to calculate IR and RAMAN spectra form Born charge ?

I am using crystal 17 for my solid state ab initio calculations. For some reason the program is not able to produce the Raman spectra but have generated born charges. Is there any way to produce...

11 January 2021 2,317 2 View