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authors [2019/12/12 10:06]
tsaue
authors [2021/05/28 17:47] (current)
repisky
Line 6: Line 6:
 **Trond Saue** \\ **Trond Saue** \\
 http://​dirac.ups-tlse.fr/​saue \\ http://​dirac.ups-tlse.fr/​saue \\
 +ORCID: [[https://​orcid.org/​0000-0001-6407-0305|0000-0001-6407-0305]]\\
  ​general structure, closed-shell Hartree-Fock,​ density functional theory module,  ​general structure, closed-shell Hartree-Fock,​ density functional theory module,
  ​quaternion symmetry scheme, wave function analysis  ​quaternion symmetry scheme, wave function analysis
Line 12: Line 13:
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:​developers:​luuk_visscher.jpg?100|}}+{{:​developers:​visscher.jpg?100|}}
 <​newcolumn>​ <​newcolumn>​
 **Lucas Visscher** \\ **Lucas Visscher** \\
-http://www.chem.vu.nl/~visscher/ \\ +https://research.vu.nl/en/​persons/​l-visscher ​\\ 
- ​general structure, relativistic coupled cluster methods, ​L&​eacute;​vy-Leblond equation+ORCID: [[https://​orcid.org/​0000-0002-7748-6243|0000-0002-7748-6243]]\\ 
- ​spinfree Dirac equation, ​4-index transformation ​module+ ​general structure, relativistic coupled cluster methods, ​direct CI module
- direct CI module (from MOLFDIR) ​+ ​spinfree Dirac equation, index transformation ​routines, interfaces
 +  
 </​columns>​ </​columns>​
 ---- ----
Line 26: Line 28:
 **Hans Jørgen Aagaard Jensen** \\ **Hans Jørgen Aagaard Jensen** \\
 http://​www.sdu.dk/​staff/​hjj.aspx \\ http://​www.sdu.dk/​staff/​hjj.aspx \\
 +ORCID: [[http://​orcid.org/​0000-0002-8743-7381|0000-0002-8743-7381]]\\
  ​general structure, quaternion symmetry scheme, linear response module, quadratic response module,  ​general structure, quaternion symmetry scheme, linear response module, quadratic response module,
  ​open-shell Hartree-Fock,​ Kramers-restricted MCSCF,  ​open-shell Hartree-Fock,​ Kramers-restricted MCSCF,
Line 33: Line 36:
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:​developers:​radovan_bast.jpg?100|}}+{{radovan-bast.jpg?100|}}
 <​newcolumn>​ <​newcolumn>​
 **Radovan Bast** \\ **Radovan Bast** \\
-http://bast.fr \\+https://​bast.fr ​\\ 
 +ORCID: [[https://​orcid.org/​0000-0002-7658-1847|0000-0002-7658-1847]]\\
  SDFT linear and quadratic response, higher order response properties, visualization,​  SDFT linear and quadratic response, higher order response properties, visualization,​
- PV NMR properties, XC evaluation, ​cmake framework, testing, dashboard, website ​+ PV NMR properties, XC evaluation, ​CMake framework, testing, dashboard, website ​
 </​columns>​ </​columns>​
 ---- ----
Line 46: Line 50:
 **Andre Severo Pereira Gomes** \\ **Andre Severo Pereira Gomes** \\
 https://​pro.univ-lille.fr/​andre-severo-pereira-gomes \\ https://​pro.univ-lille.fr/​andre-severo-pereira-gomes \\
 +ORCID: [[https://​orcid.org/​0000-0002-5437-2251|0000-0002-5437-2251]]\\
 +
  ​Frozen-density embedding (FDE) module (DFT-in-DFT and WFT-in-DFT embedding), FDE contributions to molecular properties (electric, magnetic), equation of motion coupled cluster (EOMCC)  ​Frozen-density embedding (FDE) module (DFT-in-DFT and WFT-in-DFT embedding), FDE contributions to molecular properties (electric, magnetic), equation of motion coupled cluster (EOMCC)
 </​columns>​ </​columns>​
Line 55: Line 61:
 <​newcolumn>​ <​newcolumn>​
 **Ignacio A. Aucar** \\ **Ignacio A. Aucar** \\
-https://​imit.conicet.gov.ar/​en_aucar-i-agustin/?​lan=en\\ +https://​imit.conicet.gov.ar/​en_aucar-i-agustin/?​lan=en \\ 
- ​spin-rotation constants+ORCID: [[https://​orcid.org/​0000-0003-3501-0957|0000-0003-3501-0957]]\\ 
 + ​Nuclear ​spin-rotation constants, molecular rotational g-tensors
 </​columns>​ </​columns>​
 ---- ----
Line 176: Line 183:
 **Stefan Knecht** \\ **Stefan Knecht** \\
 [[http://​stefanknecht.xyz|http://​stefanknecht.xyz]] \\ [[http://​stefanknecht.xyz|http://​stefanknecht.xyz]] \\
-  * general parallel framework +ORCID: [[https://​orcid.org/​0000-0001-9818-2372|0000-0001-9818-2372]]\\ 
-  * parallel KRMCSCF/​KRCI/​KRCI property modules + general parallel frameworkparallel KRMCSCF/​KRCI/​KRCI property modulesX2C Hamiltonian (regular,​local,​ molecular mean-field), X-AMFI, ​relativistic DMRG+Q corrections for KRCI
-  * X2C Hamiltonian (regular,​local,​molecular mean-field) +
-  * relativistic DMRG +
-  * +Q corrections for KRCI+
 </​columns>​ </​columns>​
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
 <​newcolumn>​ <​newcolumn>​
-** Stanislav ​Komorovský ​** \\+** Stanislav ​Komorovsky ​** \\
  ​second-order optimization of localization functions ​  ​second-order optimization of localization functions ​
 </​columns>​ </​columns>​
Line 209: Line 213:
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:​developers:​yoon_sup_lee.jpg?​100|}} 
 <​newcolumn>​ <​newcolumn>​
 **Yoon Sup Lee** \\ **Yoon Sup Lee** \\
  ​relativistic effective core potentials ​  ​relativistic effective core potentials ​
 +</​columns>​
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:​developers:​nanna_holmgaard_list.png?​100|}}
 +<​newcolumn>​
 +**Nanna Holmgaard List** \\
 + ​Linear absorption beyond the electric-dipole approximation ​
 </​columns>​ </​columns>​
 ---- ----
Line 236: Line 246:
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
 +{{:​developers:​gosia_olejniczak_profile.png?​100|}}
 <​newcolumn>​ <​newcolumn>​
 **Gosia Olejniczak** \\ **Gosia Olejniczak** \\
 +[[https://​gosiao.github.io/​|https://​gosiao.github.io/​]]\\
 +ORCID: [[https://​orcid.org/​0000-0002-8370-9570|0000-0002-8370-9570]]\\
  DFT magnetic properties, frozen density embedding  DFT magnetic properties, frozen density embedding
 </​columns>​ </​columns>​
Line 253: Line 266:
 **Jógvan Magnus H.  Olsen** \\ **Jógvan Magnus H.  Olsen** \\
  ​polarizable embedding  ​polarizable embedding
 +</​columns>​
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:​developers:​anastasios_papadopoulos.jpg?​100|}}
 +<​newcolumn>​
 +**Anastasios Papadopoulos** \\
 + ​ExaCorr module: (Λ)CCSD equations, ReSpect interface
 </​columns>​ </​columns>​
 ---- ----
Line 283: Line 303:
 ** Roberto Di Remigio ** \\ ** Roberto Di Remigio ** \\
  ​Polarizable Continuum Model (PCM) for solvent effects, electrostatic potential ​  ​Polarizable Continuum Model (PCM) for solvent effects, electrostatic potential ​
 +</​columns>​
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:​developers:​MichalRepisky.jpg?​100|}}
 +<​newcolumn>​
 +**Michal Repisky** \\
 +ORCID: [[https://​orcid.org/​0000-0003-0776-4137]]\\
 + ​integral library InteRest, X-AMFI X2C Hamiltonian,​ ReSpect interface ​
 </​columns>​ </​columns>​
 ---- ----
Line 323: Line 351:
 **Jetze Sikkema** \\ **Jetze Sikkema** \\
  xyz input module, molecular mean-field ​  xyz input module, molecular mean-field ​
 +</​columns>​
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:​developers:​ayaki_sunaga.png?​100|}}
 +<​newcolumn>​
 +**Ayaki Sunaga** \\
 +https://​researchmap.jp/​asunaga/?​lang=en \\
 +ORCID: [[https://​orcid.org/​0000-0002-3802-680X]]\\
 + ​atomic supersymmetry ​
 </​columns>​ </​columns>​
 ---- ----
Line 390: Line 427:
 </​columns>​ </​columns>​
 ---- ----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{::​pototschnig.jpg?​direct&​100|}}
 +<​newcolumn>​
 +**Johann V. Pototschnig** \\
 +ORCID: [[https://​orcid.org/​0000-0002-9982-0556|0000-0002-9982-0556]]\\
 + ​Relativistic coupled custer, ExaCorr Development
 +</​columns>​
authors.1576141586.txt.gz · Last modified: 2019/12/12 10:06 by tsaue