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authors [2021/09/06 13:50] – avijitsheeauthors [2025/05/06 06:11] (current) – visscher
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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,
Line 71: Line 72:
 **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** \\
 +ORCID: [[https://orcid.org/0000-0002-2107-3095|0000-0002-2107-3095]]\\
 + ExaCorr Development: Automatically generated relativistic coupled cluster
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{::chima.jpg?direct&100 |}}
 +<newcolumn>
 +**Chima Chibueze** \\
 +ORCID: [[https://orcid.org/0009-0008-3007-4808|0009-0008-3007-4808]]\\
 + Relativistic coupled cluster,  ExaCorr Development : open-shell systems
 </columns> </columns>
 ---- ----
Line 84: Line 101:
 <newcolumn> <newcolumn>
 **Kenneth G. Dyall** \\ **Kenneth G. Dyall** \\
 +ORCID: [[https://orcid.org/0000-0002-5682-3132|0000-0002-5682-3132]]\\
  basis sets   basis sets 
 </columns> </columns>
Line 99: Line 117:
 <newcolumn> <newcolumn>
 **Ephraim Eliav** \\ **Ephraim Eliav** \\
 +ORCID: [[https://orcid.org/0000-0002-2656-4934|0000-0002-2656-4934]]\\
  Fock space Coupled Cluster (FSCC), Intermediate Hamiltonian Fock space coupled cluster (IH-FSCC)   Fock space Coupled Cluster (FSCC), Intermediate Hamiltonian Fock space coupled cluster (IH-FSCC) 
 </columns> </columns>
Line 113: Line 132:
 <newcolumn> <newcolumn>
 **Elke Fasshauer** \\ **Elke Fasshauer** \\
-http://www.pci.uni-heidelberg.de/tc/usr/elke/ \\+ORCID: [[https://orcid.org/0000-0001-8187-6052]]\\
  FanoADC, testing   FanoADC, testing 
 </columns> </columns>
Line 122: Line 141:
 **Timo Fleig** \\ **Timo Fleig** \\
 http://dirac.ups-tlse.fr/fleig/ \\ http://dirac.ups-tlse.fr/fleig/ \\
- large-scale electron correlation modules, Configuration Interaction (LUCITA, LUCIAREL), LUCIAREL in KR-MCSCF, +ORCID: [[https://orcid.org/0000-0001-6002-2920|0000-0001-6002-2920]]\\ 
- contributions to General-Order Coupled Cluster, + Large-scale Configuration Interaction codes (LUCITA, LUCIAREL in KR-MCSCF and KR-CI), 
- linear-response CC for excitation energies, electron EDM enhancement factors as KR-CI expectation values + atomic and molecular hyperfine interactions, P,T-violating properties in KR-CI 
 </columns> </columns>
 ---- ----
Line 132: Line 151:
  density functional theory module   density functional theory module 
 </columns> </columns>
- 
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <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 ->
 +{{::halbert.jpeg?100|}}
 <newcolumn> <newcolumn>
 **Loïc Halbert** \\ **Loïc Halbert** \\
 +ORCID: [[https://orcid.org/0000-0003-4257-6086|0000-0003-4257-6086]]\\
 Equation of motion coupled cluster (EOMCC), core properties Equation of motion coupled cluster (EOMCC), core properties
 </columns> </columns>
Line 144: Line 173:
 <newcolumn> <newcolumn>
 **Erik Donovan Hedegård** \\ **Erik Donovan Hedegård** \\
 +ORCID: [[https://orcid.org/0000-0002-3868-1206|0000-0002-3868-1206]]\\
 http://www.teokem.lu.se/people/postdocs/hedegaard/ \\ http://www.teokem.lu.se/people/postdocs/hedegaard/ \\
  polarizable embedding  polarizable embedding
Line 152: Line 182:
 <newcolumn> <newcolumn>
 **Trygve Helgaker** \\ **Trygve Helgaker** \\
 +ORCID: [[https://orcid.org/0000-0002-5032-8392|0000-0002-5032-8392]]\\
  integral code, density functional theory module   integral code, density functional theory module 
 </columns> </columns>
Line 160: Line 191:
 **Johan Henriksson** \\ **Johan Henriksson** \\
  DFT quadratic response, two-photon absorption   DFT quadratic response, two-photon absorption 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{::martin_vanhorn.jpg?100|}}
 +<newcolumn>
 +**Martin van Horn** \\
 +ORCID: [[https://orcid.org/0000-0002-6143-0480]]\\
 +Electronic circular dichroism beyond the electric dipole approximation
 </columns> </columns>
 ---- ----
Line 166: Line 205:
 <newcolumn> <newcolumn>
 **Miroslav Iliaš** \\ **Miroslav Iliaš** \\
-http://www.fpv.umb.sk/en/milias/ \\+web: http://www.fpv.umb.sk/en/milias/ \\ 
 +ORCID: [[https://orcid.org/0000-0002-8038-6489|0000-0002-8038-6489]]\\
  two-component Hamiltonians, London orbitals, maintenance and bugfixing,  two-component Hamiltonians, London orbitals, maintenance and bugfixing,
 </columns> </columns>
Line 175: Line 215:
 **Christoph R. Jacob** \\ **Christoph R. Jacob** \\
 http://www.christophjacob.eu \\ http://www.christophjacob.eu \\
 +ORCID: [[https://orcid.org/0000-0002-6227-8476|0000-0002-6227-8476]]\\
  frozen-density embedding and WFT-in-DFT embedding   frozen-density embedding and WFT-in-DFT embedding 
 </columns> </columns>
Line 190: Line 231:
 <newcolumn> <newcolumn>
 ** Stanislav Komorovsky ** \\ ** Stanislav Komorovsky ** \\
 +ORCID: [[https://orcid.org/0000-0002-5317-7200|0000-0002-5317-7200]]\\
  second-order optimization of localization functions   second-order optimization of localization functions 
 </columns> </columns>
Line 196: Line 238:
 <newcolumn> <newcolumn>
 ** Ossama Kullie ** \\ ** Ossama Kullie ** \\
 +ORCID: [[https://orcid.org/0000-0003-3931-7235|0000-0003-3931-7235]]\\
  range-separated MP2   range-separated MP2 
 </columns> </columns>
Line 203: Line 246:
 <newcolumn> <newcolumn>
 **Jon K. Laerdahl** \\ **Jon K. Laerdahl** \\
 +ORCID: [[https://orcid.org/0000-0002-0826-9464|0000-0002-0826-9464]]
  direct MP2 module   direct MP2 module 
 </columns> </columns>
Line 210: Line 254:
 **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>
 ---- ----
Line 222: Line 274:
 <newcolumn> <newcolumn>
 **Nanna Holmgaard List** \\ **Nanna Holmgaard List** \\
 +ORCID: [[https://orcid.org/0000-0002-0246-3995|0000-0002-0246-3995]]\\
  Linear absorption beyond the electric-dipole approximation   Linear absorption beyond the electric-dipole approximation 
 </columns> </columns>
Line 235: Line 288:
 <newcolumn> <newcolumn>
 **Malaya Kumar Nayak** \\ **Malaya Kumar Nayak** \\
 +ORCID: [[https://orcid.org/0000-0003-3628-0609|0000-0003-3628-0609]]\\
 General one-electron property modules for expectation values over RAS-CI and KR-CI wave-functions. Specific modules for Magnetic hyperfine structure, Ne-SPS interaction constant, and Nuclear Magnetic-Quadrupole Moment interaction as expectation values over KR-CI wave-fuction. General one-electron property modules for expectation values over RAS-CI and KR-CI wave-functions. Specific modules for Magnetic hyperfine structure, Ne-SPS interaction constant, and Nuclear Magnetic-Quadrupole Moment interaction as expectation values over KR-CI wave-fuction.
 </columns> </columns>
Line 242: Line 296:
 <newcolumn> <newcolumn>
 **Patrick Norman** \\ **Patrick Norman** \\
 +ORCID: [[https://orcid.org/0000-0002-1191-4954|0000-0002-1191-4954]]\\
  DFT quadratic response, two-photon absorption   DFT quadratic response, two-photon absorption 
 </columns> </columns>
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:developers:gosia_olejniczak_profile.png?100|}}+{{:developers:gosia_olejniczak_profile.jpg?100|}}
 <newcolumn> <newcolumn>
 **Gosia Olejniczak** \\ **Gosia Olejniczak** \\
Line 264: Line 319:
 {{:developers:jmho.jpg?100|}} {{:developers:jmho.jpg?100|}}
 <newcolumn> <newcolumn>
-**Jógvan Magnus H.  Olsen** \\+**Jógvan Magnus Haugaard Olsen** \\ 
 +https://orbit.dtu.dk/en/persons/j%C3%B3gvan-magnus-haugaard-olsen \\ 
 +ORCID: [[https://orcid.org/0000-0001-7487-944X|0000-0001-7487-944X]]\\
  polarizable embedding  polarizable embedding
 </columns> </columns>
Line 272: Line 329:
 <newcolumn> <newcolumn>
 **Anastasios Papadopoulos** \\ **Anastasios Papadopoulos** \\
 +ORCID: [[https://orcid.org/0000-0001-7156-1874|0000-0001-7156-1874]]\\
  ExaCorr module: (Λ)CCSD equations, ReSpect interface  ExaCorr module: (Λ)CCSD equations, ReSpect interface
 </columns> </columns>
Line 301: Line 359:
 {{:developers:roberto-di-remigio.jpg?100|}} {{:developers:roberto-di-remigio.jpg?100|}}
 <newcolumn> <newcolumn>
-** Roberto Di Remigio ** \\+** Roberto Di Remigio Eikås ** \\ 
 +ORCID: [[https://orcid.org/0000-0002-5452-9239|0000-0002-5452-9239]]\\
  Polarizable Continuum Model (PCM) for solvent effects, electrostatic potential   Polarizable Continuum Model (PCM) for solvent effects, electrostatic potential 
 </columns> </columns>
Line 309: Line 368:
 <newcolumn> <newcolumn>
 **Michal Repisky** \\ **Michal Repisky** \\
-ORCID: [[https://orcid.org/0000-0003-0776-4137]]\\+ORCID: [[https://orcid.org/0000-0003-0776-4137|0000-0003-0776-4137]]\\
  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 ->
Line 317: Line 385:
 <newcolumn> <newcolumn>
 **Kenneth Ruud** \\ **Kenneth Ruud** \\
 +ORCID: [[https://orcid.org/0000-0003-1006-8482|0000-0003-1006-8482]]\\
  integral code, in particular for magnetic properties (from Dalton)   integral code, in particular for magnetic properties (from Dalton) 
 </columns> </columns>
Line 337: Line 406:
 <newcolumn> <newcolumn>
 **Bruno Senjean** \\ **Bruno Senjean** \\
 +[[https://orcid.org/0000-0003-1706-015X|https://orcid.org/0000-0003-1706-015X]] \\
  OpenFermion interface  OpenFermion interface
 </columns> </columns>
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:developers:headshot.jpg?100|}}+{{:headshot.jpg?200|}}
 <newcolumn> <newcolumn>
 **Avijit Shee** \\ **Avijit Shee** \\
 +[[https://orcid.org/0000-0001-5042-3843|https://orcid.org/0000-0001-5042-3843]] \\
  General tensor contraction infrastucture in RELCCSD, CC expectation values  General tensor contraction infrastucture in RELCCSD, CC expectation values
 </columns> </columns>
Line 355: Line 426:
 ---- ----
 <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]]\\ +ORCID: [[https://orcid.org/0000-0002-3802-680X|0000-0002-3802-680X]]\\ 
- atomic supersymmetry + atomic supersymmetry, effective QED potentials
 </columns> </columns>
 ---- ----
Line 391: Line 462:
 **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/0000-0003-0653-2078|0000-0003-0653-2078]]\\
 Equation of motion coupled cluster (EOMCC), core properties Equation of motion coupled cluster (EOMCC), core properties
 </columns> </columns>
Line 398: Line 470:
 <newcolumn> <newcolumn>
 **Sebastien Villaume** \\ **Sebastien Villaume** \\
 +ORCID: [[https://orcid.org/0000-0002-3041-076X|0000-0002-3041-076X]]\\
  linear response at imaginary frequencies   linear response at imaginary frequencies 
 </columns> </columns>
Line 412: Line 485:
 <newcolumn> <newcolumn>
 **Lasse Kragh Sørensen** \\ **Lasse Kragh Sørensen** \\
 +ORCID: [[https://orcid.org/0000-0002-1931-1867|0000-0002-1931-1867]]\\
  general order coupled cluster   general order coupled cluster 
 </columns> </columns>
Line 425: Line 499:
 <newcolumn> <newcolumn>
 **Shigeyoshi Yamamoto** \\ **Shigeyoshi Yamamoto** \\
 +ORCID: [[https://orcid.org/0000-0003-3780-534X|0000-0003-3780-534X]]\\
  permanent and transition dipole moments module linked to COSCI/GOSCI   permanent and transition dipole moments module linked to COSCI/GOSCI 
 </columns> </columns>
Line 433: Line 508:
 **Johann V. Pototschnig** \\ **Johann V. Pototschnig** \\
 ORCID: [[https://orcid.org/0000-0002-9982-0556|0000-0002-9982-0556]]\\ ORCID: [[https://orcid.org/0000-0002-9982-0556|0000-0002-9982-0556]]\\
- Relativistic coupled custer, ExaCorr Development+ Relativistic coupled cluster, ExaCorr Development 
 +</columns> 
 +---- 
 +<columns 100% first column attributes 15% second column attributes -> 
 +{{:developers:2091704298083_.pic_hd.jpg?direct&100|}} 
 +<newcolumn> 
 +**Xiang Yuan** \\ 
 +ORCID: [[https://orcid.org/0000-0001-8928-9872|0000-0001-8928-9872]]\\ 
 + Relativistic coupled cluster,  ExaCorr Development : MP2 frozen natural orbitals; 
 +Equation-of-motion energy, coupled cluster response: linear and quadratic (damped) response properties, two-photon absorption
 </columns> </columns>
authors.1630936206.txt.gz · Last modified: 2021/09/06 13:50 by avijitshee
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