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
Next revisionBoth sides next revision
authors [2017/12/11 14:23] aspgauthors [2017/12/12 13:57] – Changes asked for by Malaya hjaaj
Line 25: Line 25:
 {{:developers:hjj.jpg?100|}} {{:developers:hjj.jpg?100|}}
 <newcolumn> <newcolumn>
-**Hans Jørgen Aa. Jensen** \\+**Hans Jørgen Aagaard Jensen** \\
 http://www.sdu.dk/staff/hjj.aspx \\ http://www.sdu.dk/staff/hjj.aspx \\
  general structure, quaternion symmetry scheme, linear response module, quadratic response module,  general structure, quaternion symmetry scheme, linear response module, quadratic response module,
Line 44: Line 44:
 ==== Contributors ==== ==== Contributors ====
  
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:vebjoern_bakken.jpg?100|}}
 +<newcolumn>
 +**Vebjørn Bakken** \\
 + parallelization of direct MP2 module, symmetry recognition and geometry optimization (from Dalton) 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:sebastien_dubillard.jpg?100|}}
 +<newcolumn>
 +**Sebastien Dubillard** \\
 + Pipek-Mezey localization of orbitals 
 +</columns>
 +----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
 {{:developers:ken_dyall.jpg?100|}} {{:developers:ken_dyall.jpg?100|}}
Line 89: Line 103:
  contributions to General-Order Coupled Cluster,  contributions to General-Order Coupled Cluster,
  linear-response CC for excitation energies, electron EDM enhancement factors as KR-CI expectation values   linear-response CC for excitation energies, electron EDM enhancement factors as KR-CI expectation values 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +<newcolumn>
 +**Olav Fossgaard** \\
 + density functional theory module 
 </columns> </columns>
 ---- ----
Line 97: Line 117:
 http://www.phlam.univ-lille1.fr/spip.php?article31&lang=fr \\ http://www.phlam.univ-lille1.fr/spip.php?article31&lang=fr \\
  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 100% first column attributes 15% second column attributes ->
 +<newcolumn>
 +**Erik Donovan Hedegård** \\
 + polarizable embedding
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:thelgaker.jpeg?100|}}
 +<newcolumn>
 +**Trygve Helgaker** \\
 + integral code, density functional theory module 
 </columns> </columns>
 ---- ----
Line 109: Line 142:
 {{:developers:miro_ilias.jpg?100|}} {{:developers:miro_ilias.jpg?100|}}
 <newcolumn> <newcolumn>
-**Miroslav Ilias** \\+**Miroslav Iliaš** \\
 http://www.fpv.umb.sk/en/milias/ \\ http://www.fpv.umb.sk/en/milias/ \\
  two-component Hamiltonians, London orbitals, maintenance and bugfixing,  two-component Hamiltonians, London orbitals, maintenance and bugfixing,
Line 133: Line 166:
   * +Q corrections for KRCI   * +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  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 100% first column attributes 15% second column attributes ->
 +<newcolumn>
 +** Stanislav Komorovský ** \\
 + second-order optimization of localization functions 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +<newcolumn>
 +** Ossama Kullie ** \\
 + range-separated MP2 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:jon_k_laerdahl.png?100|}}
 +<newcolumn>
 +**Jon K. Laerdahl** \\
 + direct MP2 module 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +<newcolumn>
 +**Christoffer V. Larsen** \\
 + MP2 first order properties 
 </columns> </columns>
 ---- ----
Line 152: Line 210:
 <newcolumn> <newcolumn>
 **Malaya Kumar Nayak** \\ **Malaya Kumar Nayak** \\
- expectation values, including hyperfine interaction, for DIRRCI +Magnetic hyperfine interaction and Ne-SPS interaction constants as expectation  
 +values over KR-CI methods
 </columns> </columns>
 ---- ----
Line 173: Line 232:
 **Jeppe Olsen** \\ **Jeppe Olsen** \\
  large scale Configuration Interaction and density matrix modules (LUCITA, LUCIAREL)   large scale Configuration Interaction and density matrix modules (LUCITA, LUCIAREL) 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:jmho.jpg?100|}}
 +<newcolumn>
 +**Jógvan Magnus H.  Olsen** \\
 + polarizable embedding
 </columns> </columns>
 ---- ----
Line 180: Line 246:
 **Young Choon Park** \\ **Young Choon Park** \\
  relativistic effective core potentials   relativistic effective core potentials 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:jesper_k_pedersen.jpg?100|}}
 +<newcolumn>
 +**Jesper K. Pedersen** \\
 + modified bare-nucleus start guess 
 </columns> </columns>
 ---- ----
Line 188: Line 261:
 http://www.pci.uni-heidelberg.de/tc/usr/markus/ \\ http://www.pci.uni-heidelberg.de/tc/usr/markus/ \\
  Relativistic one- and two-particle propagator in the Algebraic Diagrammatic Construction  Relativistic one- and two-particle propagator in the Algebraic Diagrammatic Construction
- (RELADC module), Parallelization of the four-component coupled cluster code RELCCSD, + (RELADC module), Parallelization of the four-component coupled cluster code RELCCSD,  
- automatic DC-ADC state and spectra analysis +</columns> 
 +---- 
 +<columns 100% first column attributes 15% second column attributes -> 
 +{{:developers:roberto-di-remigio.jpg?100|}} 
 +<newcolumn> 
 +** Roberto Di Remigio ** \\ 
 + Polarizable Continuum Model (PCM) for solvent effects, electrostatic potential 
 </columns> </columns>
 ---- ----
Line 197: Line 276:
 **Kenneth Ruud** \\ **Kenneth Ruud** \\
  integral code, in particular for magnetic properties (from Dalton)   integral code, in particular for magnetic properties (from Dalton) 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:pawel_salek.jpg?100|}}
 +<newcolumn>
 +**Pawel Salek** \\
 + density functional theory module 
 </columns> </columns>
 ---- ----
Line 235: Line 321:
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:developers:sebastien_villaume.jpg?100|}}+{{:developers:joost_van_stralen.jpg?100|}}
 <newcolumn> <newcolumn>
-**Sebastien Villaume** \\ +**Joost van Stralen** \\
- linear response at imaginary frequencies  +
-</columns> +
----- +
-<columns 100% first column attributes 15% second column attributes -> +
-{{:developers:shigeyoshi_yamamoto.png?100|}} +
-<newcolumn> +
-**Shigeyoshi Yamamoto** \\ +
- permanent and transition dipole moments module linked to COSCI/GOSCI  +
-</columns> +
----- +
-<columns 100% first column attributes 15% second column attributes -> +
-{{:developers:vebjoern_bakken.jpg?100|}} +
-<newcolumn> +
-**Vebjørn Bakken** \\ +
- parallelization of direct MP2 module, symmetry recognition and geometry optimization (from Dalton)  +
-</columns> +
----- +
-<columns 100% first column attributes 15% second column attributes -> +
-{{:developers:sebastien_dubillard.jpg?100|}} +
-<newcolumn> +
-**Sebastien Dubillard** \\ +
- Pipek-Mezey localization of orbitals  +
-</columns> +
----- +
-<columns 100% first column attributes 15% second column attributes -> +
-<newcolumn> +
-**Olav Fossgaard** \\ +
- density functional theory module  +
-</columns> +
----- +
-<columns 100% first column attributes 15% second column attributes -> +
-{{:developers:thelgaker.jpeg?100|}} +
-<newcolumn> +
-**Trygve Helgaker** \\ +
- integral code, density functional theory module  +
-</columns> +
----- +
-<columns 100% first column attributes 15% second column attributes -> +
-<newcolumn> +
-**Christoffer V. Larsen** \\+
  MP2 first order properties   MP2 first order properties 
 </columns> </columns>
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:developers:jon_k_laerdahl.png?100|}}+{{:developers:sebastien_villaume.jpg?100|}}
 <newcolumn> <newcolumn>
-**Jon K. Laerdahl** \\ +**Sebastien Villaume** \\ 
- direct MP2 module + linear response at imaginary frequencies 
 </columns> </columns>
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:developers:jesper_k_pedersen.jpg?100|}}+{{:developers:olivier_visser.jpg?100|}}
 <newcolumn> <newcolumn>
-**Jesper K. Pedersen** \\ +**Olivier Visser** \\ 
- modified bare-nucleus start guess  + Configuration Interaction module (written for MOLFDIR
-</columns> +
----- +
-<columns 100% first column attributes 15% second column attributes -> +
-{{:developers:roberto-di-remigio.jpg?100|}} +
-<newcolumn> +
-** Roberto Di Remigio ** \\ +
- Polarizable Continuum Model (PCMfor solvent effects, electrostatic potential  +
-</columns> +
----- +
-<columns 100% first column attributes 15% second column attributes -> +
-{{:developers:pawel_salek.jpg?100|}} +
-<newcolumn> +
-**Pawel Salek** \\ +
- density functional theory module  +
-</columns> +
----- +
-<columns 100% first column attributes 15% second column attributes -> +
-{{:developers:joost_van_stralen.jpg?100|}} +
-<newcolumn> +
-**Joost van Stralen** \\ +
- MP2 first order properties +
 </columns> </columns>
 ---- ----
Line 324: Line 349:
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
-{{:developers:olivier_visser.jpg?100|}} 
 <newcolumn> <newcolumn>
-**Olivier Visser** \\ +**Toke Winther** \\ 
- Configuration Interaction module (written for MOLFDIR) + definition of 4-component property types 
 </columns> </columns>
 ---- ----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
 +{{:developers:shigeyoshi_yamamoto.png?100|}}
 <newcolumn> <newcolumn>
-**Toke Winther** \\ +**Shigeyoshi Yamamoto** \\ 
- definition of 4-component property types + permanent and transition dipole moments module linked to COSCI/GOSCI 
 </columns> </columns>
 ---- ----
- 
authors.txt · Last modified: 2024/04/25 09:32 by elke

Donate Powered by PHP Valid HTML5 Valid CSS Driven by DokuWiki