Topics

1

General Questions and Answers / Spin polarized Transmission spectrum

« on: June 30, 2021, 17:08 »

Hi,
I got the attached spin polarized transmission spectrum for my device. How to distinguish the properties of alpha and beta (transmission up and transmission down) electrons in the curves?

2

General Questions and Answers / Energy Cut-off

« on: June 23, 2021, 07:09 »

Hello,

I would like to ask if ATK expand the wavefunction in Plane-Waves (PWs) or not? If yes/no, then What is meant by Ecut (Energy Cut-off)?

Thanks

3

General Questions and Answers / BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES

« on: October 18, 2020, 17:13 »

Dear all,

I imported an .xyz file format.
But when I run the simulation I get the bellow error.

=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 452567 RUNNING AT uaeuhpccn044.cm.cluster
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES

Please advise

4

General Questions and Answers / Salt solution

« on: March 16, 2020, 07:25 »

Hi,

I'm conducting DNA bases detection using graphene nanoribbon field effect transistor.
The reviewer is suggesting to conduct the simulation in salt solution. Does the software provide me with this option. What is the best way to conduct this kind of simulation?

Thanks,
Asma

5

General Questions and Answers / Virus detection

« on: March 10, 2020, 11:46 »

My plan is to build a field effect transistor using quantumwise software to detect viruses such as (HIV-influenza A). Does quantumwise database provide me with the required atoms or molecules to build the virus?


Thanks
Asma

6

General Questions and Answers / Conductance from Transmision spectrum and IV

« on: November 7, 2018, 07:34 »

Dear Experts,

I'm calculating the conductance for the device I built from the transmission spectrum. Using the below code:

transmission_spectrum = nlread("Device 1.hdf5",TransmissionSpectrum)[0]
temperature_list=numpy.linspace(300,300,1)*Kelvin
conductance_list=numpy.zeros(len(temperature_list))
#calculate the conductance for room temperature
for i in range(len(temperature_list)):
    conductance_list=transmission_spectrum.conductance(
        electrode_temperatures=(temperature_list, temperature_list))

Then I calculated the IV using Analysis, but the results doesn't make sense.
As G=I/V

For example I'm getting 1.94E-10 S conductance and 3.08E-11 current when applying 0.1 bias voltage.

Please Advise

7

General Questions and Answers / Relaxation of devices using the OptimizeDeviceConfiguration

« on: October 30, 2018, 11:33 »

I built my device , then I noticed that I need to perform device relaxation. So I'm following the steps in the below link:
https://docs.quantumwise.com/tutorials/optimize_device_configuration/optimize_device_configuration.html

My questions are:
Why do we need to relax the device?
The papers I'm using as a reference are using DFT for device relaxation which is taking a looong time and not even finishing?!
Using ATK forcefield gave me quick relaxed device?
How can I make sure that my device relaxation is correct?

Thanks