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authors [2019/12/04 22:16]
aspg
authors [2019/12/12 10:06] (current)
tsaue
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  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 \\
 + ​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 117: Line 125:
  ​density functional theory module ​  ​density functional theory module ​
 </​columns>​ </​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 \\ +
- ​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 -> <columns 100% first column attributes 15% second column attributes ->
Line 174: Line 175:
 <​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   * general parallel framework
   * parallel KRMCSCF/​KRCI/​KRCI property modules   * parallel KRMCSCF/​KRCI/​KRCI property modules
Line 180: Line 181:
   * relativistic DMRG   * relativistic DMRG
   * +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 ​ 
 </​columns>​ </​columns>​
 ---- ----
Line 213: Line 213:
 **Yoon Sup Lee** \\ **Yoon Sup Lee** \\
  ​relativistic effective core potentials ​  ​relativistic effective core potentials ​
-</​columns>​ 
----- 
-<columns 100% first column attributes 15% second column attributes -> 
-<​newcolumn>​ 
-**Bruno Senjean** \\ 
- ​OpenFermion interface 
 </​columns>​ </​columns>​
 ---- ----
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 <​newcolumn>​ <​newcolumn>​
 **Malaya Kumar Nayak** \\ **Malaya Kumar Nayak** \\
-A general ​one-electron property ​module as expectation values over RAS-CI wave-function, ​Magnetic hyperfine structure ​and Ne-SPS interaction ​constants ​as expectation values over KR-CI method+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>​
 ---- ----
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 **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** \\
 + ​OpenFermion interface
 </​columns>​ </​columns>​
 ---- ----
authors.1575494197.txt.gz · Last modified: 2019/12/04 22:16 by aspg