Amrish Sharma

7 Questions 4 Answers 0 Followers

Questions related from Amrish Sharma

How to calculate spin multiplicity in siesta ?

Dear All.... I want to calculate the spin multiplicity of the hybrid carbon nano structure. My complex contains 220 carbon atoms and 36 hydrogen atoms. please suggest me how can i calculate the...

02 October 2019 5,242 1 View

Why AB stacked bilayer graphene is more stable than AA stacked ?

I want to know, how the stacking arrangement of graphene affect its stability ?

01 June 2019 4,659 3 View

Vdw calculations in siesta?

heloo experts, I want to study the interaction between carbon nanostructures, for that i have planned to include vdw pseudos(vdw/DRSLL). When i run single point calculations over the relax...

13 December 2016 9,323 3 View

Vander wall potential in siesta ?

hii all i want to study a system in which two different carbon nanoform interact with each other using siesta code. But i have confusion in using vander wall potential parameter in my .fdf file....

22 July 2016 7,700 3 View

DOS plot in siesta?

i am using SIESTA code but i am unable to understand how to predict DOS plots so Can any body explain how can i predict from DOS plot whether my optimized structure is mettalic or semiconducting...

24 May 2016 3,538 4 View

What is van der Waals potential? how can i generate vander wall interaction potential in SIESTA like pseudo potential ?

Can anybody explain how van der Waals potential is different from pseudo potential? how can I generate van der Waals potential in SIESTA ?

05 May 2016 8,695 4 View

Can anybody have an idea about C40 fullerene ? is C40 fullerene experimentally exsist ?

is C40 fullerene experimentally exsist ? and what are its parameteres like band gap, binding energy?

07 March 2016 7,147 1 View