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authors [2024/01/03 16:21] – [Contributors] xiangauthors [2025/10/27 08:25] (current) – jbrandejs
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  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
- (mulliken/projection/visualization), expectation values, linear response module + (Mulliken/projection/visualization), expectation values, linear response module, 
 + effective QED potentials
 </columns> </columns>
 ---- ----
Line 16: Line 17:
 <newcolumn> <newcolumn>
 **Lucas Visscher** \\ **Lucas Visscher** \\
-https://research.vu.nl/en/persons/l-visscher \\+https://sites.google.com/view/qcvu/home \\
 ORCID: [[https://orcid.org/0000-0002-7748-6243|0000-0002-7748-6243]]\\ ORCID: [[https://orcid.org/0000-0002-7748-6243|0000-0002-7748-6243]]\\
  general structure, relativistic coupled cluster methods, direct CI module,  general structure, relativistic coupled cluster methods, direct CI module,
- spinfree Dirac equation, index transformation routines, interfaces, + spinfree Dirac equation, index transformation routines, interfaces
-  +
 </columns> </columns>
 ---- ----
Line 32: Line 32:
  open-shell Hartree-Fock, Kramers-restricted MCSCF,  open-shell Hartree-Fock, Kramers-restricted MCSCF,
  4c ESR,  4c ESR,
- parallellization of CI, London orbitals NMR, two-step X2C (BSSinf, DKHinf), administrator + parallelization of CI, London orbitals NMR, two-step X2C (BSSinf, DKHinf), administrator
 </columns> </columns>
 ---- ----
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 ORCID: [[https://orcid.org/0000-0002-7658-1847|0000-0002-7658-1847]]\\ 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>
 ---- ----
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 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]]\\ 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 64: Line 63:
 ORCID: [[https://orcid.org/0000-0003-3501-0957|0000-0003-3501-0957]]\\ ORCID: [[https://orcid.org/0000-0003-3501-0957|0000-0003-3501-0957]]\\
  Nuclear spin-rotation constants, molecular rotational g-tensors  Nuclear spin-rotation constants, molecular rotational g-tensors
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{::jjaucar.jpg?100|}}
 +<newcolumn>
 +**Juan J. Aucar** \\
 +ORCID: [[https://orcid.org/0000-0002-9065-2242|0000-0002-9065-2242]]\\
 +Parity-violating effects in electric field gradients
 </columns> </columns>
 ---- ----
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 **Vebjørn Bakken** \\ **Vebjørn Bakken** \\
  parallelization of direct MP2 module, symmetry recognition and geometry optimization (from Dalton)   parallelization of direct MP2 module, symmetry recognition and geometry optimization (from Dalton) 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:2092704299.jpg?direct&100|}}
 +<newcolumn>
 +**Jan Brandejs** \\
 +https://janbrandejs.github.io \\
 +ORCID: [[https://orcid.org/0000-0002-2107-3095|0000-0002-2107-3095]]\\
 + ExaCorr Development: Automatically generated relativistic coupled cluster
 </columns> </columns>
 ---- ----
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 **Chima Chibueze** \\ **Chima Chibueze** \\
 ORCID: [[https://orcid.org/0009-0008-3007-4808|0009-0008-3007-4808]]\\ ORCID: [[https://orcid.org/0009-0008-3007-4808|0009-0008-3007-4808]]\\
- Relativistic coupled cluster,  ExaCorr Development : open-shell systems+ Relativistic coupled cluster,  ExaCorr Development: open-shell systems
 </columns> </columns>
 ---- ----
Line 123: Line 139:
 <newcolumn> <newcolumn>
 **Elke Fasshauer** \\ **Elke Fasshauer** \\
-ORCID: [[https://orcid.org/0000-0002-6227-8476|0000-0002-6227-8476]]\\+ORCID: [[https://orcid.org/0000-0001-8187-6052]]\\
  FanoADC, testing   FanoADC, testing 
 </columns> </columns>
Line 142: Line 158:
  density functional theory module   density functional theory module 
 </columns> </columns>
 +---- 
 +<columns 100% first column attributes 15% second column attributes -> 
 +{{::kgaul.jpg?100|}} 
 +<newcolumn> 
 +**Konstantin J. Gaul** \\ 
 +https://gaulresearch.wordpress.com/ \\ 
 +ORCID: [[https://orcid.org/0000-0002-6990-6949|0000-0002-6990-6949]] \\ 
 + P,T-odd molecular properties 
 +</columns>
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
Line 237: Line 261:
 **Christoffer V. Larsen** \\ **Christoffer V. Larsen** \\
  MP2 first order properties   MP2 first order properties 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:ernstdlarsson.jpg?100|}}
 +<newcolumn>
 +**Ernst D. Larsson** \\
 +ORCID: [[https://orcid.org/0000-0001-7655-2993|0000-0001-7655-2993]]\\
 + Polarizable density embedding (PDE)
 </columns> </columns>
 ---- ----
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  integral library InteRest, X-AMFI X2C Hamiltonian, ReSpect interface   integral library InteRest, X-AMFI X2C Hamiltonian, ReSpect interface 
 </columns> </columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:CarlosRocha.jpg?100|}}
 +<newcolumn>
 +**Carlos Murilo Romero Rocha** \\
 +ORCID: [[https://orcid.org/0000-0002-4118-8308|0000-0002-4118-8308]]\\
 + ASE interface 
 +</columns>
 +
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
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 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:developers:ayaki_sunaga.png?100|}}+{{:developers:ayaki_sunaga.jpg?100|}}
 <newcolumn> <newcolumn>
 **Ayaki Sunaga** \\ **Ayaki Sunaga** \\
 https://researchmap.jp/asunaga/?lang=en \\ https://researchmap.jp/asunaga/?lang=en \\
 ORCID: [[https://orcid.org/0000-0002-3802-680X|0000-0002-3802-680X]]\\ ORCID: [[https://orcid.org/0000-0002-3802-680X|0000-0002-3802-680X]]\\
- atomic supersymmetry + atomic supersymmetry, effective QED potentials
 </columns> </columns>
 ---- ----
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 **Marta L. Vidal** \\ **Marta L. Vidal** \\
 [[https://www.dtu.dk/service/telefonbog/person?id=129401&tab=2&qt=dtupublicationquery]] \\ [[https://www.dtu.dk/service/telefonbog/person?id=129401&tab=2&qt=dtupublicationquery]] \\
-ORCID: [[https://orcid.org/0000-0002-6227-8476|0000-0002-6227-8476]]\\+ORCID: [[https://orcid.org/0000-0003-0653-2078|0000-0003-0653-2078]]\\
 Equation of motion coupled cluster (EOMCC), core properties Equation of motion coupled cluster (EOMCC), core properties
 </columns> </columns>
authors.1704298904.txt.gz · Last modified: 2024/01/03 16:21 by xiang
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