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 revision Previous revision
Next revision
Previous revision
Next revision Both sides next revision
authors [2019/11/13 16:46]
tsaue
authors [2019/12/12 07:46]
mk.nayak72
Line 39: Line 39:
  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>​
  
 ==== 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\\
 + ​spin-rotation constants
 +</​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 109: Line 125:
  ​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 ->
-{{:​developers:​andre_gomes.jpg?​100|}} 
 <​newcolumn>​ <​newcolumn>​
-**Andre Severo Pereira Gomes** \\ +**Loïc Halbert** \\ 
-http://​www.phlam.univ-lille1.fr/​spip.php?​article31&​lang=fr \\ +Equation ​of motion coupled cluster (EOMCC), core properties
- ​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 160: 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 166: 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 199: 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 ->
 +{{:​developers:​senjean.png?​100|}}
 +<​newcolumn>​
 +**Bruno Senjean** \\
 + ​OpenFermion interface
 </​columns>​ </​columns>​
 ---- ----
Line 211: Line 232:
 <​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>​
 ---- ----
Line 325: Line 346:
 **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]] \\
 +Equation of motion coupled cluster (EOMCC), core properties
 </​columns>​ </​columns>​
 ---- ----
authors.txt · Last modified: 2021/03/08 17:53 by agustin_aucar