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Questions tagged [greens-functions]

Questions related to Green's functions and their role in matter modeling.

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28 votes
3 answers

Given that Kohn-Sham DFT is strictly a ground-state method (at 0 K), how is it sufficient to describe materials in real-life applications?

Kohn-Sham DFT appears to be so popular even though it is strictly a ground-state method - all calculations are done at 0 K. How then, is it so popular when describing materials that have real-life ...
livars98's user avatar
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15 votes
2 answers

About the surface Greens function method for calculating the surface state

Currently I'm using some software package to do the data analysis from the DFT calculation so that I can study the surface state of some topological insulator. I found that the method they use is ...
JensenPang's user avatar
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13 votes
1 answer

Why is the Nonequilibrium Green’s function (NEGF) method for quantum transport not implemented in plane wave codes like VASP and Quantum Espresso?

DFT codes like Siesta, QuantumATK, Questaal, and Smeagol having localized basis sets have NEGF implementations available. But not in plane wave codes like VASP and Quantum Espresso. Why is it so?
Thomas's user avatar
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2 votes
0 answers

Difference of the Transmission Coefficient between Thermal and Charge Conductance by Nonequilibirum Green Function Method

The equation 57 in the reference [Jian-Sheng Wang, Jian Wang and J. T. Lu, Quantum thermal transport in nanostructures, Eur. Phys. J. B 62, 381 (2008)] explains the the transmission coefficient for ...
Kieran's user avatar
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