Density Functional Theory | PARADIM

New capabilities theory 2020

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DFT:Band structure, and visualizing Kohn-Sham wavefunctions of Si, and calculation of UV/Vis spectra of GaAs (Tutorial 5.1)

Read more about DFT:Band structure, and visualizing Kohn-Sham wavefunctions of Si, and calculation of UV/Vis spectra of GaAs (Tutorial 5.1)

DFT: Stretching frequency of a diatomic molecule Cl2, phonon dispersion relations of diamond, and LO-TO splitting, IR activity, and dielectric constant of GaAs (4.1 Tutorial)

Read more about DFT: Stretching frequency of a diatomic molecule Cl2, phonon dispersion relations of diamond, and LO-TO splitting, IR activity, and dielectric constant of GaAs (4.1 Tutorial)

FT: Automatic optimization of atomic coordinates of Cl2 and unit cell of graphite, elastic constants of diamond (Tutorial 3.1)

Read more about FT: Automatic optimization of atomic coordinates of Cl2 and unit cell of graphite, elastic constants of diamond (Tutorial 3.1)

DFT: Equilibrium structure and binding energy of a diatomic molecule Cl2 (Tutorial 2.1) (Giustino)

Read more about DFT: Equilibrium structure and binding energy of a diatomic molecule Cl2 (Tutorial 2.1) (Giustino)

DFT:Basic Linux commands, compilation of the Quantum Espresso package, and an example Si calculation (Tutorial 1.1) (Giustino)

Read more about DFT:Basic Linux commands, compilation of the Quantum Espresso package, and an example Si calculation (Tutorial 1.1) (Giustino)

5.2) DFT: Limitations of Density Functional Theory (DFT) and post-DFT methods (Lecture 5.2)

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5.1) DFT: Band Structure and Optical Spectra (Lecture 5.1)

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4.2) DFT: IR Spectra and Dielectric constants (Lecture 4.2)

Read more about 4.2) DFT: IR Spectra and Dielectric constants (Lecture 4.2)

4.1) DFT: Phonons in Density Functional Theory (Lecture 4.1)

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