authors
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authors [2019/11/13 16:46] tsaue |
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> | ||
| ==== 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 211: | 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 289: | 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> | ||
| ---- | ---- | ||
| 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.1573659992.txt.gz · Last modified: 2019/11/13 16:46 by tsaue
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