New answers tagged density-functional-theory
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Siesta: why are the transmission spectra affected by the bias voltage?
Because a bias voltage will change the electrostatics, thus changing the electronic structure. And the transmission function is directly related to the electronic structure.
Imagine the contrary, if ...
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siesta: current-voltage threshold value is not consistent with the band gap value
Before reading the following answer,please read this question first Where are chemical potential windows [μR, μL] in the transmission spectra?
I extracted the transmission functions at different bias ...
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siesta: Are the results reliable if I use semiconductors as electrodes with long screening layers?
If we insist on using semiconductors as electrodes, I think we can make electrodes highly doped, so that the Fermi level is pushed into conduction band or valence band, and then the Fermi level is ...
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siesta: how many k points should be used in the TranSIESTA run in the transport direction?
The question has been answered by Nick Papior on the question https://answers.launchpad.net/siesta/+question/686603,
I quote him here：
...
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How to calculate berry curvature directly from the quantum espresso output data
Welcome!
If you want Berry phases from plane-waves, it is already implemented in pw.x. See the input option lberry. This doesn't ...
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Methods of convergence in GW-BSE calculations: Quantum ESPRESSO and BerkleyGW
you need to converge:
The number of unoccupied bands used in the summation in computing the dielectric matrix and the Coulomb-hole summation for the self-energy (convergence can be tested for a ...
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How to model drug adsorption on nanomaterial?
I recommend you to use xTB software (site/docs, downloads).
It uses Semiempirical Tight Binding method, well tested against different system types with very good results.
The image below is the ...
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Choosing Between a Small Cluster and a Workstation for MD Simulations and Quantum Chemistry Calculations
Go for gaming PCs. Especially if you are using GROMACS. You'll get significantly
more performance out of RTX40NN GPUs and 13th/14th gen. Intel i7s than you will out of pre-built workstations,
and you ...
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siesta: how to determine the distance between metallic electrodes and channel materials at the interface?
After reading the manual of siesta-5.0.0, I noticed the following words:
TS.Forces true (logical) Control whether the forces are calculated. If not
TranSIESTA will use slightly less memory and the ...
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