List of developers
From Diracwiki
Main authors
Trond Saue
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Trond Saue Contributions: general structure, closed-shell Hartree-Fock, density functional theory module, quaternion symmetry scheme, wave function analysis (mulliken/projection/visualization), expectation values, linear response module
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Lucas Visscher
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Lucas Visscher Contributions: general structure, relativistic coupled cluster methods, Lévy-Leblond equation, spinfree Dirac equation, 4-index transformation module, direct CI module (from MOLFDIR)
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Hans Jørgen Aa. Jensen
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Hans Jørgen Aa. Jensen Contributions: general structure, quaternion symmetry scheme, linear response module, quadratic response module, open-shell Hartree-Fock, Kramers-restricted MCSCF, parallellization of CI, London orbitals NMR, two-step X2C (BSSinf, DKHinf), administrator, webmaster Work in progress: 4c ESR, London orbitals magnetic susceptibilities and ESR |
Radovan Bast
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Radovan Bast Contributions: SDFT linear and quadratic response, higher order response properties, visualization, PV NMR properties, XC evaluation, cmake framework, testing and dashboard
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Contributing authors to the DIRAC10+ release
Kenneth G. Dyall
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Kenneth G. Dyall
Work in progress: more basis sets (3d) |
Ulf Ekström
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Ulf Ekström Contributions: STEX, plumbing.
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Ephraim Eliav
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Ephraim Eliav
Contributions: Fock space Coupled Cluster (FSCC). DIRAC10: Intermediate Hamiltonian Fock space coupled cluster (IH-FSCC).
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Thomas Enevoldsen
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Thomas Enevoldsen
Contributions: NMR property module. DIRAC10: London orbitals.
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Timo Fleig
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Timo Fleig Contributions: Large-scale electron correlation modules; Configuration Interaction (LUCITA, LUCIAREL), LUCIAREL in KR-MCSCF. Work in progress: Contributions to General-Order Coupled Cluster, Linear-response CC for excitation energies, electron EDM enhancement factors as KR-CI expectation values. |
Andre S. P. Gomes
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Andre S. P. Gomes
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Johan Henriksson
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Johan Henriksson
Contributions: DFT quadratic response, Two-photon absorption.
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Miroslav Ilias
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Miroslav Ilias
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Christoph R. Jacob
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Christoph R. Jacob Contributions: Frozen-density embedding and WFT-in-DFT embedding.
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Stefan Knecht
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Stefan Knecht Contributions: parallel framework, MPI interface module, parallel large-scale CI and CI property modules; MP2 natural orbital module, modular X2C, linear symmetry in KR-MCSCF + KR-CI. Work in progress: parallel Kramers-restricted (KR) MCSCF; Kramers-unrestricted CI code; spinfree MCSCF. atomic/fragment approach in X2C; relativistic short-range DFT - long-range MCSCF. |
Yoon Sup Lee
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Yoon Sup Lee
Contributions: Relativistic Effective Core Potentials
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Huliyar Nataraj
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Huliyar Nataraj
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Patrick Norman
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Patrick Norman
Contributions: DFT quadratic response, Two-photon absorption.
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Jeppe Olsen
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Jeppe Olsen
Contributions: Large scale Configuration Interaction and density matrix modules (LUCITA, LUCIAREL).
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Young Choon Park
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Young Choon Park
Contributions: Relativistic Effective Core Potentials
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Markus Pernpointner
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Markus Pernpointner Contributions: Relativistic one- and two-particle propagator in the Algebraic Diagrammatic Construction (RELADC module), Parallelization of the four-component coupled cluster code RELCCSD. Work in progress: Automatic DC-ADC state and spectra analysis |
Kenneth Ruud
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Kenneth Ruud
Contributions: Integral code, in particular for magnetic properties (from Dalton)
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Bernd Schimmelpfennig
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Bernd Schimmelpfennig
Contributions: Atomic mean-field integrals (AMFI).
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Jetze Sikkema
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Jetze Sikkema
Contributions: xyz input module, molecular mean-field.
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Andreas Thorvaldsen
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Andreas Thorvaldsen
Contributions: Matrix multipy routines. Work in progress: open-ended response |
Jørn Thyssen
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Jørn Thyssen
Contributions: Molecular gradient, open shell Hartree-Fock, original set-up of web pages and administration systems. DIRAC10: Kramers-restricted MCSCF module.
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Sebastien Villaume
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Sebastien Villaume
Contributions: Linear response at imaginary frequencies
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Shigeyoshi Yamamoto
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Shigeyoshi Yamamoto
Contributions: DIRAC10: Permanent and transition dipole moments module linked to COSCI/GOSCI
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Contributing authors to earlier releases of Dirac
Vebjørn Bakken
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Vebjørn Bakken
Contributions: Parallelization of direct MP2 module, symmetry recognition and geometry optimization (from Dalton).
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Sebastien Dubillard
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Sebastien Dubillard
Contributions: Pipek-Mezey localization of orbitals
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Olav Fossgaard
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Olav Fossgaard
Contributions: Density Functional Theory module.
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Trygve Helgaker
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Trygve Helgaker
Contributions: Integral code, Density Functional Theory module.
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Christoffer V. Larsen
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Christoffer V. Larsen
Contributions: MP2 first order properties.
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Jon K. Lærdahl
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Jon K. Lærdahl
Contributions: Direct MP2 module.
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Jesper K. Pedersen
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Jesper K. Pedersen
Contributions: Modified bare-nucleus start guess.
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Pawel Salek
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Pawel Salek
Contributions: Density Functional Theory module.
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Joost van Stralen
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Joost van Stralen
Contributions: MP2 first order properties.
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Lasse Sørensen
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Lasse Kragh Sørensen
Work in progress: General order coupled cluster. |
Olivier Visser
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Olivier Visser
Contributions: Configuration Interaction module (written for MOLFDIR).
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Toke Winther
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Toke Winther
Contributions: Definition of 4-component property types Work in progress: 4-component ESR module. |
Note to Dirac authors
To Dirac authors: please add your coordinates. You know best your contributions and the amount of personal data that you wish to share here. Don't make it too easy for harvesting spambots. Click here to upload your photo and flag. I got the flags from here. If you don't like to the have the flags, feel free to remove them. I think they show nicely that DIRAC is quite an international project.
