authors
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authors [2019/12/04 15:32] aspg |
authors [2019/12/12 10:06] 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, bugfixes | ||
| </columns> | </columns> | ||
| ---- | ---- | ||
| Line 231: | Line 225: | ||
| <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 structure, Ne-SPS interaction constant, and Nuclear Magnetic-Quadrupole Moment interaction as expectation values over KR-CI wave-fuction. |
| </columns> | </columns> | ||
| ---- | ---- | ||
| Line 309: | Line 303: | ||
| **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.txt · Last modified: 2021/03/08 17:53 by agustin_aucar
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