Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
kohn-sham_random-phase_approximation [2026/02/05 16:07] – dollkohn-sham_random-phase_approximation [2026/02/05 16:10] (current) – doll
Line 398: Line 398:
 The ''SCEXX'' and ''USCEXX'' programs allow self-consistent exact-exchange calculations for closed-shell and open-shell systems. The ''SCEXX'' and ''USCEXX'' programs allow self-consistent exact-exchange calculations for closed-shell and open-shell systems.
  
-**Bibilography:**\\+**Bibliography:**\\
 [1] A. Heßelmann, A.W. Götz, F. Della Sala, A. Görling [[https://doi.org/10.1063/1.2751159|J. Chem. Phys.]] 127, 054102 (2007)\\ [1] A. Heßelmann, A.W. Götz, F. Della Sala, A. Görling [[https://doi.org/10.1063/1.2751159|J. Chem. Phys.]] 127, 054102 (2007)\\
 [2] E. Trushin, A. Görling, [[https://aip.scitation.org/doi/full/10.1063/5.0056431|J. Chem. Phys.]] 155, 054109 (2021)\\ [2] E. Trushin, A. Görling, [[https://aip.scitation.org/doi/full/10.1063/5.0056431|J. Chem. Phys.]] 155, 054109 (2021)\\
Line 607: Line 607:
 The ''SCRPA'' and ''USCRPA'' programs allow spin-restricted and spin-unrestricted self-consistent random phase approximation calculations. The ''SCRPA'' and ''USCRPA'' programs allow spin-restricted and spin-unrestricted self-consistent random phase approximation calculations.
  
-**Bibilography:**\\+**Bibliography:**\\
 [1] A. Heßelmann, A.W. Götz, F. Della Sala, A. Görling [[https://doi.org/10.1063/1.2751159|J. Chem. Phys.]] 127, 054102 (2007)\\ [1] A. Heßelmann, A.W. Götz, F. Della Sala, A. Görling [[https://doi.org/10.1063/1.2751159|J. Chem. Phys.]] 127, 054102 (2007)\\
 [2] E. Trushin, A. Görling, [[https://aip.scitation.org/doi/full/10.1063/5.0056431|J. Chem. Phys.]] 155, 054109 (2021)\\ [2] E. Trushin, A. Görling, [[https://aip.scitation.org/doi/full/10.1063/5.0056431|J. Chem. Phys.]] 155, 054109 (2021)\\
Line 634: Line 634:
  
  
-Below is an example input file for spin-restricted calculations for the hygrogen molecule. Note that the input record from a preceding calculation is mandatory for initialization of orbitals and eigenvalues as starting point for RPA calculation, whereas it can come from HF or DFT calculations with maxit=0.+Below is an example input file for spin-restricted calculations for the hydrogen molecule. Note that the input record from a preceding calculation is mandatory for initialization of orbitals and eigenvalues as starting point for RPA calculation, whereas it can come from HF or DFT calculations with maxit=0.
  
 <code - examples/h2_scrpa.inp> <code - examples/h2_scrpa.inp>
Line 714: Line 714:
   * **nquadint** number of logarithmically spaced intervals for frequency integration (default ‘1’)   * **nquadint** number of logarithmically spaced intervals for frequency integration (default ‘1’)
   * **nquad** number of points per interval for frequency integration (default '20')   * **nquad** number of points per interval for frequency integration (default '20')
-  * **w0** caling factor for rational the function mapping the Gauss–Legendre quadrature for the interval [−1, 1] to the interval [0, ∞], see Eqs. 37-38 in Ref. [4] for details (default: ‘2.5’)+  * **w0** scaling factor for rational the function mapping the Gauss–Legendre quadrature for the interval [−1, 1] to the interval [0, ∞], see Eqs. 37-38 in Ref. [4] for details (default: ‘2.5’)
   * **vc_scal** scaling factor for the Coulomb kernel, which can be used to mimic the effect of the inclusion of the exact-exchange kernel. In the special case of non-spin-polarized two-electron systems, the RPA calculation with a Coulomb kernel scaled by 1/2 is equivalent to including of the exact-exchange kernel. Implemented only in `SCRPA` (default: ‘1d0’)   * **vc_scal** scaling factor for the Coulomb kernel, which can be used to mimic the effect of the inclusion of the exact-exchange kernel. In the special case of non-spin-polarized two-electron systems, the RPA calculation with a Coulomb kernel scaled by 1/2 is equivalent to including of the exact-exchange kernel. Implemented only in `SCRPA` (default: ‘1d0’)
   * **vref_fa** if set to $\neq$ 0, enable the use of the Fermi-Amaldi potential as reference potential. Otherwise, the reference potential is constructed according to Eq. (45) of Ref. [2] (default: '1')     * **vref_fa** if set to $\neq$ 0, enable the use of the Fermi-Amaldi potential as reference potential. Otherwise, the reference potential is constructed according to Eq. (45) of Ref. [2] (default: '1')