Tag Archives: dft

DFT and QuantumEspresso at CINaM


At CINaM together with Andres Saul and Rajarshi Sinha Roy we are organizing a series of lectures on DFT and the Quantum Espresso code. The course will cover standard DFT, functionals, psedo-potentials, surfaces, STM images, structure optimization,  etc.. Teaching material and lecture notes can be downloaded here: DFT and Quantum Espresso 1 DFT and Quantum Espresso… Read More

Density Functional Polarization Theory

SHG in GaAs: Theory and Experiments

We present a new paper on Density Functional Polarization Theory (DFPT). This theory is an extension of Time-Dependent-DFT where the exchange correlation functional depends not only from the density but also from the polarization P. Thanks to this explicit dependence on P it is possible  solve different problems of TD-DFT in periodic systems with a… Read More

Quantum Espresso and Yambo input files


This is my small collection of Quantum Espresso (PWSCF) and Yambo input files that I used in my papers or for different testing purposes. I cannot give any warranty whatsoever these files are correct and fit your actual needs. Carbon nanotubes: 7×7, 4×2, 10×10, 1×10 Carbon nanoribbons: ANGR7 Diamond Donor Acceptor Complexes from ref. Appl. Phys. Lett…. Read More