User Tools

Site Tools


authors

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision
Previous revision
authors [2019/12/12 07:46] mk.nayak72authors [2024/02/21 16:33] (current) jbrandejs
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 64: Line 71:
 **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 77: Line 100:
 <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 92: Line 116:
 <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 106: Line 131:
 <newcolumn> <newcolumn>
 **Elke Fasshauer** \\ **Elke Fasshauer** \\
-http://www.pci.uni-heidelberg.de/tc/usr/elke/ \\+ORCID: [[https://orcid.org/0000-0002-6227-8476|0000-0002-6227-8476]]\\
  FanoADC, testing   FanoADC, testing 
 </columns> </columns>
Line 115: Line 140:
 **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 128: Line 153:
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <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 137: Line 164:
 <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 145: Line 173:
 <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 153: Line 182:
 **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 159: Line 196:
 <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 168: Line 206:
 **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 176: Line 215:
 **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 ** \\ 
 +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 192: Line 229:
 <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 199: Line 237:
 <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 209: Line 248:
 ---- ----
 <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** \\
Line 216: Line 254:
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:developers:senjean.png?100|}}+{{:developers:nanna_holmgaard_list.png?100|}}
 <newcolumn> <newcolumn>
-**Bruno Senjean** \\ +**Nanna Holmgaard List** \\ 
- OpenFermion interface+ORCID: [[https://orcid.org/0000-0002-0246-3995|0000-0002-0246-3995]]\\ 
 + Linear absorption beyond the electric-dipole approximation 
 </columns> </columns>
 ---- ----
Line 232: Line 271:
 <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 239: Line 279:
 <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 258: Line 302:
 {{: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 288: Line 342:
 {{: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 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>
 ---- ----
Line 296: Line 359:
 <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 310: Line 374:
 **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 323: Line 397:
 **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|0000-0002-3802-680X]]\\
 + atomic supersymmetry 
 </columns> </columns>
 ---- ----
Line 353: Line 436:
 **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 360: Line 444:
 <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 374: Line 459:
 <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 387: Line 473:
 <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.1576133169.txt.gz · Last modified: 2019/12/12 07:46 by mk.nayak72

Donate Powered by PHP Valid HTML5 Valid CSS Driven by DokuWiki