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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|}} | ||
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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> | ||
---- | ---- | ||
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<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 | ||
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* 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> | ||
---- | ---- | ||
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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 structure, Ne-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> | ||
---- | ---- | ||
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**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> | ||
---- | ---- |