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authors [2018/12/11 05:59] mk.nayak72authors [2025/05/06 06:11] (current) visscher
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- 
 ==== Authors ==== ==== Authors ====
  
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:developers:trond_saue.png?100|}}+{{::saue2011.jpg?100|}}
 <newcolumn> <newcolumn>
 **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
- (mulliken/projection/visualization), expectation values, linear response module + (Mulliken/projection/visualization), expectation values, linear response module
 + effective QED potentials
 </columns> </columns>
 ---- ----
 <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://sites.google.com/view/qcvu/home \\ 
- 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 27: Line 29:
 **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 34: Line 37:
 ---- ----
 <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 100% first column attributes 15% second column attributes -> 
 +{{:developers:andre_gomes.jpg?100|}} 
 +<newcolumn> 
 +**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)
 </columns> </columns>
  
 ==== Contributors ==== ==== Contributors ====
  
 +<columns 100% first column attributes 15% second column attributes ->
 +{{::agusaucar.jpg?100|}}
 +<newcolumn>
 +**Ignacio A. Aucar** \\
 +https://imit.conicet.gov.ar/en_aucar-i-agustin/?lan=en \\
 +ORCID: [[https://orcid.org/0000-0003-3501-0957|0000-0003-3501-0957]]\\
 + Nuclear spin-rotation constants, molecular rotational g-tensors
 +</columns>
 +----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
 {{:developers:vebjoern_bakken.jpg?100|}} {{:developers:vebjoern_bakken.jpg?100|}}
Line 49: 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 62: 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 77: 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 91: 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 100: 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 energieselectron EDM enhancement factors as KR-CI expectation values + atomic and molecular hyperfine interactionsP,T-violating properties in KR-CI 
 </columns> </columns>
 ---- ----
Line 112: Line 153:
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:developers:andre_gomes.jpg?100|}}+{{::kgaul.jpg?100|}}
 <newcolumn> <newcolumn>
-**Andre Severo Pereira Gomes** \\ +**Konstantin J. Gaul** \\ 
-http://www.phlam.univ-lille1.fr/spip.php?article31&lang=fr \\ +https://gaulresearch.wordpress.com/ \\ 
- 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)+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> 
 +**Loïc Halbert** \\ 
 +ORCID: [[https://orcid.org/0000-0003-4257-6086|0000-0003-4257-6086]]\\ 
 +Equation of motion coupled cluster (EOMCC), core properties
 </columns> </columns>
 ---- ----
Line 123: 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 131: 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 139: 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 145: 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 154: 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 161: Line 223:
 <newcolumn> <newcolumn>
 **Stefan Knecht** \\ **Stefan Knecht** \\
-[[http://www.reiher.ethz.ch/the-group/people/person-detail.html?persid=193620|personal home page]] \\ +[[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 +
-in progress: 2e-picture-change corrections for the X2C Hamiltonian, state-average DMRG-SCF/MCSCF, relativistic short-range DFT-long-range MCSCF (relMCDFT), relNEVPT2 +
 </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 ** \\ 
 +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 179: 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 186: 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 196: Line 257:
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:developers:yoon_sup_lee.jpg?100|}}+{{: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 100% first column attributes 15% second column attributes ->
 <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** \\
 +ORCID: [[https://orcid.org/0000-0002-0246-3995|0000-0002-0246-3995]]\\
 + Linear absorption beyond the electric-dipole approximation 
 </columns> </columns>
 ---- ----
Line 212: Line 288:
 <newcolumn> <newcolumn>
 **Malaya Kumar Nayak** \\ **Malaya Kumar Nayak** \\
-A general one-electron property module as expectation value over RAS-CI wave-function, Magnetic hyperfine structure and Nucleus-electron Scalar-pseudoscalar (Ne-SPSinteraction constants as expectation values over KR-CI method+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 structureNe-SPS interaction constant, and Nuclear Magnetic-Quadrupole Moment interaction as expectation values over KR-CI wave-fuction.
 </columns> </columns>
 ---- ----
Line 219: 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.jpg?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 238: 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 100% first column attributes 15% second column attributes ->
 +{{:developers:anastasios_papadopoulos.jpg?100|}}
 +<newcolumn>
 +**Anastasios Papadopoulos** \\
 +ORCID: [[https://orcid.org/0000-0001-7156-1874|0000-0001-7156-1874]]\\
 + ExaCorr module: (Λ)CCSD equations, ReSpect interface
 </columns> </columns>
 ---- ----
Line 268: 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>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:MichalRepisky.jpg?100|}}
 +<newcolumn>
 +**Michal Repisky** \\
 +ORCID: [[https://orcid.org/0000-0003-0776-4137|0000-0003-0776-4137]]\\
 + integral library InteRest, X-AMFI X2C Hamiltonian, ReSpect interface 
 +</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 276: 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 290: Line 400:
 **Bernd Schimmelpfennig** \\ **Bernd Schimmelpfennig** \\
  atomic mean-field integrals (AMFI)   atomic mean-field integrals (AMFI) 
 +</columns>
 +--------
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:senjean.png?100|}}
 +<newcolumn>
 +**Bruno Senjean** \\
 +[[https://orcid.org/0000-0003-1706-015X|https://orcid.org/0000-0003-1706-015X]] \\
 + OpenFermion interface
 </columns> </columns>
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
 +{{: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 303: Line 423:
 **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.jpg?100|}}
 +<newcolumn>
 +**Ayaki Sunaga** \\
 +https://researchmap.jp/asunaga/?lang=en \\
 +ORCID: [[https://orcid.org/0000-0002-3802-680X|0000-0002-3802-680X]]\\
 + atomic supersymmetry, effective QED potentials
 </columns> </columns>
 ---- ----
Line 326: Line 455:
 **Joost van Stralen** \\ **Joost van Stralen** \\
  MP2 first order properties   MP2 first order properties 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:mlv.jpg?100|}}
 +<newcolumn>
 +**Marta L. Vidal** \\
 +[[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
 </columns> </columns>
 ---- ----
Line 332: 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 346: 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 359: 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>
 ---- ----
 +<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 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>
authors.1544507961.txt.gz · Last modified: 2018/12/11 05:59 by mk.nayak72

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