https://www.quanty.org/ 2026-06-23T03:32:59+00:00 https://www.quanty.org/ https://www.quanty.org/_media/wiki/dokuwiki.svg text/html 2026-06-20T14:13:38+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/physics_chemistry/orbitals/k?rev=1781964818&do=diff Kubic Harmonics (K) [Download a notebook that generates this page]The kubic harmonics (also known as cubic harmonics) are linear combinations of the spherical harmonics and irreducible representations of the cubic ($O_h$) point group. For $s$, $p$ and $d$ wave-functions the kubic harmonics are besides a different order the same as the tesseral harmonics. For higher angular momentum they are different. $T_{Z\,\mathrm{to}\,K}$$\{K_{l}^{(m=-l)},K_{l}^{(m=-l+1)},\dots,K_{l}^{(m=l)}\}$$T_{Z\,\mathr… text/html 2026-06-20T14:04:51+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/physics_chemistry/orbitals/z?rev=1781964291&do=diff Tesseral Harmonics (Z) [Download a notebook that generates this page]The complex spherical Harmonics are, as their name suggests complex functions. For many cases one does not need to work with complex numbers and by making a suitable linear combination of the complex orbitals one can get a real basis. The tesseral harmonics are linear combinations of the spherical harmonics with $+m$$-m$$m>0$$\cos(m\phi)$$m<0$$\sin(m\phi)$$$ Z_l^{(m)}=\left\{\begin{array}{ll} Y_l^{(0)} & m=0… text/html 2026-06-20T13:45:43+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/physics_chemistry/orbitals/y?rev=1781963143&do=diff Spherical Harmonic (Y) [Download a notebook that generates this page]The complex spherical harmonics are defined as the simultaneous eigenstates of $L^2$ and $L_z$ and given by $$ Y_l^{(m)}(\theta,\phi) = \frac{\sqrt{2 l+1}}{2 \sqrt{\pi }} \sqrt{\frac{(l-m)!}{(l+m)!}} e^{i m \phi } P_l^{(m)}(\cos (\theta )), $$ with $l$ the angular momentum and $m$ the z projection of the angular momentum, $-l \leq m\leq l$. $P_l^{(m)}$ are the associated Legendre polynomials. For positive $m$$$ \begin{align} … text/html 2026-06-05T21:18:51+00:00 Lukasz Plucinski (plucinsk@undisclosed.example.com) https://www.quanty.org/forum/data/2026/ylm-_and_spin-resolved_4f_photoemission_amplitudes_in_quanty?rev=1780694331&do=diff Ylm- and spin-resolved 4f photoemission amplitudes in Quanty asked by Lukasz Plucinski (2026/06/05 23:18) Dear All, I am currently exploring rare-earth 4f photoemission multiplets in Quanty, starting from Ho 4f¹⁰ → 4f⁹. After a few days of work, I have obtained a spectrum that begins to resemble the classic Ho calculation by Gerken (J. Phys. F: Met. Phys. 13, 703 (1983)). My actual goal would be Dy and perhaps Tb. text/html 2026-05-29T08:05:01+00:00 Sina Shokri (sinashokri@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/objects/responsefunction/functions/calculatehybridizationfunction?rev=1780041901&do=diff CalculateHybridizationFunction ResponseFunction.CalculateHybridizationFunction(G0,Sigma) calculates the interacting impurity bath Green's function. Given a lattice with local Green's function $G_0(\omega)$ and a local self energy $\Sigma(\omega)$. The full Green's function then is $G(\omega) = G_0(\omega-\Sigma(\omega))$$$G_{Bath} = \frac{1}{G_0(\omega-\Sigma(\omega))^{-1} + \Sigma(\omega)}$$$G_0$$\Sigma$$G_{Bath}(\omega)$$G_{Bath}(\omega)$$G_0$$\Sigma$responsefunction index text/html 2026-05-13T14:18:47+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/createspectra?rev=1778681927&do=diff CreateSpectra CreateSpectra($O_1$,$O_2$,$\psi$) calculates \begin{equation} \langle \psi | O_2^{\dagger} \frac{1}{(\omega + \mathrm{i} \Gamma/2 + E_0 - O_1)} O_2 | \psi \rangle, \end{equation} with $E_0 = \langle \psi | O_1 | \psi \rangle$ and returns the result as a spectrum object and as a tri-diagonal matrix. $O_1$ and $O_2$ are allowed to be tables of operators or tables of wavefunctions. CreateSpectra can take a fourth element specifying options.$O_1$$O_2$$\psi$$E_0 = \langle \psi | O_1 | … 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 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" /> text/html 2022-10-12T18:20:17+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Anio_dft_to_ligandfield.zip&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665598817&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/zip.svg" alt="nio_dft_to_ligandfield.zip" loading="lazy" width="500" height="500" />