https://www.quanty.org/ 2026-04-21T12:15:07+00:00 https://www.quanty.org/ https://www.quanty.org/_media/wiki/dokuwiki.svg text/html 2026-04-21T09:05:17+00:00 Victor Porée (victorp@undisclosed.example.com) https://www.quanty.org/forum/data/2026/change_of_basis?rev=1776762317&do=diff Change of basis asked by Victor Porée (2026/04/21 11:05) Hi, I am looking for a way to express eigenstates from a list of inital/final XAS states (Cr 2p3d) on the basis of pure |J,jz> for the 2p and |L,S,lz,sz> for the 3d. Best, text/html 2026-03-12T11:03:41+00:00 Michael L. Baker (michaelbaker@undisclosed.example.com) https://www.quanty.org/forum/data/2026/dsyev_failed_in_compactmatrixeigensystem?rev=1773313421&do=diff dsyev failed in CompactMatrixEigensystem asked by Michael L. Baker (2026/03/12 12:03) Dear Maurits, For larger RIXS calculations I encounter the following error within ResonantSpectra using Dense Methods: Intel MKL ERROR: Parameter 8 was incorrect on entry to DSYEV. dsyev failed in CompactMatrixEigensystem with info value -8 While working on matrix Coulomb Operator continue diagonalization with dsyvd text/html 2026-03-12T04:43:58+00:00 ted trewick (etrewick@undisclosed.example.com) https://www.quanty.org/forum/data/2026/respes_in_quanty?rev=1773290638&do=diff RESPES in quanty asked by ted trewick (2026/03/12 05:43) I would like to calculate resonant X-ray photoemission spectra in Quanty. The resonance in question is between a normal XPS process and and auger-like process, e.g. for the d-f resonance of Er: \[4d^{10}4f^{11} \xrightarrow{h\nu} 4d^{10}4f^{10}\] \[4d^{10}4f^{11} \xrightarrow{h\nu} 4d^{9}4f^{12}\xrightarrow{e^2/r} 4d^{10}4f^{10}\] The first process is trivial in quanty: text/html 2025-12-12T10:31:37+00:00 Sina Shokri (sinashokri@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/createresonantspectra?rev=1765535497&do=diff CreateResonantSpectra CreateResonantSpectra($O_1$,$O_2$,$O_3$,$O_4$,$\psi$) calculates \begin{equation} \langle \psi | O_3^{\dagger} \frac{1}{(\omega_1 - \mathrm{i} \Gamma_1/2 + E_0^{(1)} - O_1^{\dagger})} O_4^{\dagger} \frac{1}{(\omega_2 + \mathrm{i} \Gamma_2/2 + E_0^{(2)} - O_2)} O_4\frac{1}{(\omega_1 + \mathrm{i} \Gamma_1/2 + E_0^{(1)} - O_1)} O_3 | \psi \rangle, \end{equation} with $E_0^{(i)} = \langle \psi | O_i | \psi \rangle$. The spectrum is returned as a spectrum object. Input $O_1$ :… text/html 2025-11-26T13:04:53+00:00 Hamza (hamza@undisclosed.example.com) https://www.quanty.org/forum/data/2025/issue_with_different_orbital_counts_and_errors_in_blockbanddiagonalizer?rev=1764162293&do=diff Issue with Different Orbital Counts and Errors in BlockBandDiagonalizer asked by Hamza (2025/11/26 14:04) Dear Quanty developers, I am trying to calculate the XAS using the wannier approach as explained in the tutorial. My crystal structure contains two iron sites. Both sites have the same coordination number and the transition-metal neighbors are located at almost the same distances for both sites. text/html 2025-11-19T20:42:05+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/publications?rev=1763584925&do=diff Publications using Quanty Here you find an (incomplete) list of publications using Quanty. If you have used Quanty in a publication, please log in and add your publication to this list. If you are not a user, but are aware of a paper that uses Quanty and is not listed here, please sent an e-mail to the author of Quanty (M.W. Haverkort) such that we can add the paper to the list.${\mathrm{EuPd}}_{2}{\mathrm{Si}}_{2}$${\mathrm{Ce}}_{2}{\mathrm{Rh}}_{1-x}{\mathrm{Ir}}_{x}{\mathrm{In}}_{8}$$_{1-x}$… text/html 2025-11-06T12:27:35+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/physics_chemistry/response_functions?rev=1762432055&do=diff text/html 2025-11-06T09:50:28+00:00 Tim Burrow (r24451tb@undisclosed.example.com) https://www.quanty.org/forum/data/2025/zero_shift_in_crispy?rev=1762422628&do=diff Zero Shift in Crispy asked by Tim Burrow (2025/11/06 10:50) Hi all, A colleague of mine has recently approached me regarding the new file inputs generated by Crispy and we came across a new parameter. Within these new inputs there is a “ZeroShift” parameter that was not previously used. text/html 2025-11-04T10:19:00+00:00 Johann Collard (jcollard@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/objects/responsefunction/functions/totightbinding?rev=1762251540&do=diff ToTightBinding ResponseFunction.ToTightBinding(G) transforms a response function object to a tight binding object that, when solved, has the response function $G$ as its one particle Green's function.Depending on the representation used for the response function (Tridiagonal, Anderson, or Natural impurity orbitals) one finds a different layout of the tight binding Hamiltonian that it represents. Transformations between the different layouts are given by unitary basis transformations. In all case… text/html 2023-09-29T04:28:37+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Ahaverkort_x-rays_for_the_study_of_quantum_materials.pptx&ns=workshop&rev=1695961717&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="haverkort_x-rays_for_the_study_of_quantum_materials.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-18T09:57:05+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Ahaverkort_interaction_with_continuum.pptx&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1666087025&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="haverkort_interaction_with_continuum.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:35:10+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Aretegan_crispy_presentation.pptx&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696910&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="retegan_crispy_presentation.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:35:04+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Acrispy_python.zip&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696904&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/zip.svg" alt="crispy_python.zip" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:55+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Ahaverkort_dft_to_tightbinding_ligandfield.pptx&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696475&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="haverkort_dft_to_tightbinding_ligandfield.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:42+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Afrank_de_groot_heidelberg22_rixs.pptx&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696462&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="frank_de_groot_heidelberg22_rixs.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:42+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Ajuhin_dft-kedge2022.pptx&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696462&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="juhin_dft-kedge2022.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:23+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=juhin_dft-kedge2022.pptx&ns=&rev=1665696443&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="juhin_dft-kedge2022.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:19+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=haverkort_dft_to_tightbinding_ligandfield.pptx&ns=&rev=1665696439&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="haverkort_dft_to_tightbinding_ligandfield.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:13+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=frank_de_groot_heidelberg22_rixs.pptx&ns=&rev=1665696433&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="frank_de_groot_heidelberg22_rixs.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:22:11+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Atutorial_friday_morning.zip&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696131&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/zip.svg" alt="tutorial_friday_morning.zip" loading="lazy" width="500" height="500" />