Questions tagged [siesta]

For questions about using the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) electronic structure program.

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8
votes
1answer
115 views

Quantum espresso vs SIESTA

I want to know which particular calculations are suitable for each of them. Is SIESTA free, as in can you work on it without license. (question is based on the fact for now that all these will be done ...
8
votes
1answer
249 views

Energy cut-off test meaning in atomic-like basis functions' DFT

I have been using SIESTA code to perform some practicals in my college and I have run energy cut-off tests before calculating properties of semi-conductors or insulator. As far as I am concerned, ...
11
votes
1answer
230 views

Why is Energy Cut-off and K-Point Convergence necessary in LCAO-based codes like SIESTA?

I am new to DFT-simulation and I wish to understand how it works behind the scene. As the title suggests I don't understand why LCAO-based codes have to define K-points and cut-off energies. I ...
9
votes
1answer
198 views

Increasing k-point grid to take DOS calculation

I was trying to compute some electronic properties for Pd using SIESTA and VASP for some computer practicals in my university, specially focused on band structure and density of states (DOS) using LDA ...
9
votes
1answer
209 views

How to calculate the band structure of a protein molecule

I want to calculate the band structure of a protein molecule. How can I do it using Siesta of Gaussian? I am thinking about QE/VASP as the number of atoms are 600 and computationally it is not ...
8
votes
1answer
90 views

Can I have a bond formed for only one spin?

I'm making a topological analysis of a nanotube interacting with some metals. The steps for the calculations were: Optimizing the geometry (I am using SIESTA code). Obtain the electronic density for ...
8
votes
2answers
113 views

Theories for electronic transport calculations

Both software I know that do electronic transport calculations (TranSIESTA and QuantumATK) , use Non-equilibrium Green's function (NEGF) method. Are there other theoretical methods that can be used to ...
9
votes
1answer
297 views

How is SIESTA and TranSIESTA different from plane wave DFT codes?

This question is complementary to a previous question. I have experience with the plane-wave DFT codes VASP and Quantum ESPRESSO. I would like to try SIESTA for the main purpose of using TranSIESTA ...
5
votes
1answer
96 views

Conductivity Computations of Molecular Wires [closed]

I am interested to compute the conductivity properties of some molecular organic wires in SIESTA. Since I am new in SIESTA, I would appreciate a guide for beginners to this field.
6
votes
1answer
374 views

How to calculate the photoluminescence spectrum from DFT band calculations?

Photoluminescence (PL) spectrum is one of the experimental observable used, among other things, to have an accurate idea about the material band structure. It can be calculated using the band ...
10
votes
2answers
720 views

How to calculate the effective mass from DFT band calculations?

One of the properties used in Solid State Physics, and specially in semiconductor physics, is the effective mass. It can be calculated from the energy dispersion relationship. The simple form, for ...
13
votes
3answers
223 views

Is there a (free) GUI to setup transport calculations using SIESTA?

I am very interested in doing transport calculation with SIESTA. My problem is that it is a little hard for me to understand and setup the input files to be used with TranSIESTA (the module that do ...