In VASP Manual, Berry Phase calculations is described for only insulating system, particularly molecule. Does it applicable to semiconductor unitcell having 30 atoms. Can someone suggest me to calculate Polarization of a unit cell using VASP.
How to do CASSCF/CASCI calculations to investigate the electronic state of metal atom presented in octahedral arrangement.
10 November 2016 7,180 0 View
Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...
03 March 2021 9,989 2 View
(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
In some materials, properties such as band gap, thermal conductivity differ along different crystallographic axes. What are the basics?
01 March 2021 1,923 3 View
It is a general practice to introduce Ground Plane in FDSOI devices under the BoX. The Ground Planes are introduced by Ion Implantation through Top Si layer and Buried Oxide. I wanted to know that...
24 February 2021 5,974 4 View
Does the absorption coefficient of the semiconductor changes with the change in the structure of the semiconductor? If you have a thin film and nanowire of the same semiconductor, will the...
23 February 2021 9,799 4 View
during MD simulation, the atoms are not moving as per required. The problem (as per my observation) lies in energy minimization technique. upon application of tensile strain in x or y direction,...
22 February 2021 380 5 View
MAGNETISMIC GRAVITY What is magnetism? Something magnetic has a + and - charge. If 2 + or - are pushed if + and - are pulled. But what is the main reason for this? Why does magnetism have a pull...
21 February 2021 9,538 3 View
Additional questions are: What are the encapsulating atoms? How difficult was the process and what rates were achieved? What factors most seriously affect the economics?
20 February 2021 3,134 5 View
For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...
20 February 2021 4,332 4 View
I have a protein-ligand docking project. The ligand contains boron atoms that are not detected by Autodock software. To solve this problem, it is necessary to introduce the boron atom to...
19 February 2021 1,236 1 View