References¶
List of published papers and other sources (books, theses) documenting the development of various features of DIRAC, some interesting applications and various related references.
Reference entries are sorted alphabetically according to the first author’s family name with the year of the publishing. If the first author has several publications in the same year, characters in alphabetical order - “a”, “b”, “c”, etc. - are added after the year.
Please always provide each citation entry with its permanent URL-link. The best web-link is the DOI web identity, used almost for all peer-reviewed papers. For books we recommend to resort to semi-permanent links, like the publisher’s web-site, or the popular Google-Books web-space.
References availability¶
All references are also available for download as one (big) file in the popular BibTex format.
Please keep them in the alphabetical order as described above.
Hans Agren, Paul S. Bagus, and Björn O. Roos. Symmetry adapted versus symmetry broken wavefunctions: the 1s core level ions of O$^+_2$. Chem. Phys. Lett., 82(3):505–510, 1981. doi:10.1016/0009-2614(81)85429-2.
Adel Almoukhalalati, Avijit Shee, and Trond Saue. Nuclear size effects in vibrational spectra. Phys. Chem. Chem. Phys., 18:15406–15417, 2016. doi:10.1039/C6CP01913G.
Claudio Amovilli, Vincenzo Barone, Roberto Cammi, Eric Cancès, Maurizio Cossi, Benedetta Mennucci, Christian S. Pomelli, and Jacopo Tomasi. Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Mode. In Per-Olov Löwdin, editor, Advances in Quantum Chemistry, Vol 32: Quantum Systems in Chemistry and Physics, Part II, volume 32 of Advances in Quantum Chemistry, pages 227 – 261. Academic Press, 1998. doi:10.1016/S0065-3276(08)60416-5.
G. A. Aucar, T. Saue, L. Visscher, and H. J. Aa. Jensen. On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties. J. Chem. Phys., 110(13):6208–6218, 1999. doi:10.1063/1.479181.
Gustavo Adolfo Aucar and Ignacio Agustín Aucar. Recent developments in absolute shielding scales for nmr spectroscopy. In Graham A. Webb, editor, Annual Rep. on NMR Spect., volume 96, chapter 3, pages 77–141. Academic Press, 2019. doi:10.1016/bs.arnmr.2018.08.001.
Ignacio Agustín Aucar and Anastasia Borschevsky. Relativistic study of parity-violating nuclear spin-rotation tensors. J. Chem. Phys., 155(13):134307, 2021. doi:10.1063/5.0065487.
Ignacio Agustín Aucar, Sergio Santiago Gómez, Claudia Gloria Giribet, and Gustavo Adolfo Aucar. The role of spin dependent terms on the relationship among nuclear spin-rotation and nmr magnetic shielding tensors. J. Phys. Chem. Lett., 7:5188–5192, 2016. doi:10.1021/acs.jpclett.6b02361.
Ignacio Agustín Aucar, Sergio Santiago Gómez, Claudia Gloria Giribet, and Martín César Ruiz de Azúa. Theoretical study of the relativistic molecular rotational g-tensor. J. Chem. Phys., 141:194103, 2014. doi:10.1063/1.4901422.
Ignacio Agustín Aucar, Sergio Santiago Gómez, Martín César Ruiz de Azúa, and Claudia Gloria Giribet. Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. J. Chem. Phys., 136:204119, 2012. doi:10.1063/1.4721627.
Paul S. Bagus and Henry F. Schaefer. Direct near-hartree-fock calculations on the 1s hole states of NO$^+$. J. Chem. Phys., 55(3):1474–1475, 1971. doi:10.1063/1.1676248.
Paul S. Bagus and Henry F. Schaefer. Localized and delocalized 1s hole states of the O$_2^+$ molecular ion. J. Chem. Phys., 56(1):224–226, 1972. doi:10.1063/1.1676850.
Jon Baker. Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates. J. Comput. Chem., 14(9):1085–1100, 1993. doi:10.1002/jcc.540140910.
Radovan Bast, Hans Jørgen Aa. Jensen, and Trond Saue. Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization. Int. J. Quantum Chem., 109(10):2091–2112, 2009. doi:10.1002/qua.22065.
Radovan Bast, Anton Koers, Andre Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher, Peter Schwerdtfeger, and Trond Saue. Analysis of parity violation in chiral molecules. Physical Chemistry Chemical Physics, 13:864–876, 2011. doi:10.1039/C0CP01483D.
Radovan Bast, Peter Schwerdtfeger, and Trond Saue. Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study. J. Chem. Phys., 125(6):064504, 2006. doi:10.1063/1.2218333.
Alfred Bauder, Andreas Beil, David Luckhaus, Franz Müller, and Martin Quack. Combined high resolution infrared and microwave study of bromochlorofluoromethane. The Journal of chemical physics, 106(18):7558–7570, 1997.
Charles W. Bauschlicher. The construction of modified virtual orbitals (MVOs) which are suited for configuration interaction calculations. J. Chem. Phys., 72(2):880–885, 1980. doi:10.1063/1.439243.
A. D. Becke. A multicenter numerical integration scheme for polyatomic molecules. J. Chem. Phys., 88(4):2547–2553, 1988. doi:10.1063/1.454033.
A. D. Becke. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A, 38:3098–3100, Sep 1988. doi:10.1103/PhysRevA.38.3098.
S.F. Boys and F. Bernardi. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys., 19(4):553–566, 1970. doi:10.1080/00268977000101561.
D.B. Chesnut. Ab Initio Calculations of NMR Chemical Shielding. In G.A. Webb, editor, Annual Reports on NMR Spectroscopy, volume 29 of Annual Reports on NMR Spectroscopy, pages 71 – 122. Academic Press, 1994. doi:10.1016/S0066-4103(08)60131-3.
O. Christiansen, T. M. Nymand, and K. V. Mikkelsen. A theoretical study of the electronic spectrum of water. Chem. Phys. Lett., 113(3):8101–, 2000. doi:10.1063/1.1316035.
Sonia Coriani and Henrik Koch. Communication: x-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework. J. Chem. Phys., 143(18):181103, 2015. doi:10.1063/1.4935712.
M. Denis, M. Nørby, H. J. Aa. Jensen, A. S. P. Gomes, M. K. Nayak, S. Knecht, and T. Fleig. Theoretical study on ThF$^+$, a prospective system in search of time-reversal violation. New J. Phys., 17:043005, 2015. doi:10.1088/1367-2630/17/4/043005.
P. A. M. Dirac. The Quantum Theory of the Electron. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences, 117(778):610–624, 1928. doi:10.1098/rspa.1928.0023.
P. A. M. Dirac. Note on Exchange Phenomena in the Thomas Atom. Mathematical Proceedings of the Cambridge Philosophical Society, 26:376–385, 7 1930. doi:10.1017/S0305004100016108.
S. Dubillard, J.-B. Rota, T. Saue, and K. Faegri. Bonding analysis using localized relativistic orbitals: Water, the ultrarelativistic case and the heavy homologues H2X (X=Te, Po, eka-Po). J. Chem. Phys., 124(15):154307, 2006. doi:10.1063/1.2187001.
Thom H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys., 90(2):1007–1023, 1989. doi:10.1063/1.456153.
K. G. Dyall, I. P. Grant, C. T. Johnson, F. A. Parpia, and E. P. Plummer. Grasp: a general-purpose relativistic atomic structure program. Comput. Phys. Commun., 55(3):425 – 456, 1989. doi:10.1016/0010-4655(89)90136-7.
Kenneth G. Dyall. An exact separation of the spin-free and spin-dependent terms of the Dirac-Coulomb-Breit Hamiltonian. J. Chem. Phys., 100(3):2118–2127, 1994. doi:10.1063/1.466508.
Kenneth G. Dyall and Knut Faegri. Introduction to Relativistic Quantum Chemistry. Oxford University Press, 4 2007. ISBN 9780195140866.
Ulf Ekström, Patrick Norman, and Antonio Rizzo. Four-component Hartree-Fock calculations of magnetic-field induced circular birefringence-Faraday effect-in noble gases and dihalogens. J. Chem. Phys., 122(7):074321, 2005. doi:10.1063/1.1849167.
Ephraim Eliav, Marius J. Vilkas, Yasuyuki Ishikawa, and Uzi Kaldor. Extrapolated intermediate Hamiltonian coupled-cluster approach: Theory and pilot application to electron affinities of alkali atoms. J. Chem. Phys., 122(22):224113, 2005. doi:10.1063/1.1929727.
Walter C. Ermler, Yoon S. Lee, Phillip A. Christiansen, and Kenneth S. Pitzer. Ab initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions. Chem. Phys. Lett., 81(1):70 – 74, 1981. doi:10.1016/0009-2614(81)85329-8.
T. Fleig and M. K. Nayak. Electron electric-dipole-moment interaction constant for HfF$^+$ from relativistic correlated all-electron theory. Phys. Rev. A, 88:032514, 2013. doi:10.1103/PhysRevA.88.032514.
T. Fleig and M. K. Nayak. Electron electric dipole moment and hyperfine interaction constants for ThO. J. Mol. Spectrosc., 300:16, 2014. doi:10.1016/j.jms.2014.03.017.
T. Fleig, M. K. Nayak, and M. G. Kozlov. TaN, a molecular system for probing P,T-violating hadron physics. Phys. Rev. A, 93:012505, 2016. doi:10.1103/PhysRevA.93.012505.
T. Fleig and L. Visscher. Large-scale electron correlation calculations in the framework of the spin-free dirac formalism: the Au$_2$ molecule revisited. Chem. Phys., 311(1–2):113 – 120, 2005. Relativistic Effects in Heavy-Element Chemistry and Physics. In Memoriam Bernd A. Hess (1954–2004). doi:10.1016/j.chemphys.2004.10.003.
Timo Fleig. Wave Function Based Relativistic Multi-Reference Electron Correlation Methods. PhD thesis, Habilitation, Heinrich Heine University Düsseldorf, 2006. Development and Application to Atomic and Molecular Properties. URL: https://docserv.uni-duesseldorf.de/servlets/DocumentServlet?id=3730.
Timo Fleig, Hans Jørgen Aa. Jensen, Jeppe Olsen, and Lucas Visscher. The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO$_2$. J. Chem. Phys., 124(10):104106, 2006. doi:10.1063/1.2176609.
Timo Fleig, Jeppe Olsen, and Christel M. Marian. The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction. J. Chem. Phys., 114(11):4775–4790, 2001. doi:http://dx.doi.org/10.1063/1.1349076.
Timo Fleig, Jeppe Olsen, and Lucas Visscher. The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application. J. Chem. Phys., 119(6):2963–2971, 2003. doi:10.1063/1.1590636.
O. Fossgaard, O. Gropen, E. Eliav, and T. Saue. Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels. J. Chem. Phys., 119(18):9355–9363, 2003. doi:10.1063/1.1615953.
O. Fossgaard, O. Gropen, M. Corral Valero, and T. Saue. On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br, and I). J. Chem. Phys., 118(23):10418–10430, 2003. doi:10.1063/1.1574317.
Knut Fægri and Trond Saue. Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding. J. Chem. Phys., 115(6):2456–2464, 2001. doi:10.1063/1.1385366.
Konstantin Gaul and Robert Berger. Quasi-relativistic study of nuclear electric quadrupole coupling constants in chiral molecules containing heavy elements. Molecular Physics, 118(19-20):e1797199, 2020.
Andrew T. B. Gilbert, Nicholas A. Besley, and Peter M. W. Gill. Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM). J. Phys. Chem. A, 112(50):13164–13171, 2008. doi:10.1021/jp801738f.
Andre Severo Pereira Gomes and Christoph R. Jacob. Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems. Annual Reports on the Progress of Chemistry Section C, 108:222–277, 2012. doi:10.1039/C2PC90007F.
Andre Severo Pereira Gomes, Christoph R. Jacob, and Lucas Visscher. Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory. Physical Chemistry Chemical Physics, 10:5353–5362, 2008. doi:10.1039/B805739G.
M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends. Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region. J. Chem. Phys., 114(2):652–660, 2001. doi:10.1063/1.1327260.
Loic Halbert, Marta Lopez Vidal, Avijit Shee, Sonia Coriani, and Andre Severo Pereira Gomes. Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. unpublished, 2021. doi:10.1021/acs.jctc.0c01203.
Tracy P. Hamilton and Peter Pulay. Direct inversion in the iterative subspace (DIIS) optimization of open-shell, excited-state, and small multiconfiguration SCF wave functions. J. Chem. Phys., 84(10):5728–5734, 1986. doi:10.1063/1.449880.
Erik Donovan Hedegård, Radovan Bast, Jacob Kongsted, Jógvan Magnus Haugaard Olsen, and Hans Jørgen Aa. Jensen. Relativistic Polarizable Embedding. J. Chem. Theory Comput., 13(6):2870–2880, 2017. doi:10.1021/acs.jctc.7b00162.
Erik Donovan Hedegård and Markus Reiher. Polarizable Embedding Density Matrix Renormalization Group. J. Chem. Theory Comput., 12(9):4242–4253, 2016. doi:10.1021/acs.jctc.6b00476.
T. Helgaker, P. Jørgensen, and J. Olsen. Molecular Electronic Structure Theory. John Wiley & Sons, Ltd, Chichester, 2000.
Benjamin Helmich-Paris and Lucas Visscher. Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators. J. Comput. Phys., 321:927 – 931, 2016. doi:10.1016/j.jcp.2016.06.011.
Johan Henriksson, Patrick Norman, and Hans Jørgen Aa. Jensen. Two-photon absorption in the relativistic four-component Hartree-Fock approximation. J. Chem. Phys., 122(11):114106, 2005. doi:10.1063/1.1869469.
Johan Henriksson, Trond Saue, and Patrick Norman. Quadratic response functions in the relativistic four-component Kohn–Sham approximation. J. Chem. Phys., 128(2):024105, 2008. doi:10.1063/1.2816709.
Roald Hoffmann. An Extended Huckel Theory. I. Hydrocarbons. J. Chem. Phys., 39(6):1397–1412, 1963. doi:10.1063/1.1734456.
Sebastian Höfener, André Severo Pereira Gomes, and Lucas Visscher. Solvatochromic shifts from coupled-cluster theory embedded in density functional theory. J. Chem. Phys., 139(10):104106, 2013. doi:10.1063/1.4820488.
Sebastian Höfener, André Severo Pereira Gomes, and Lucas Visscher. Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding. J. Chem. Phys., 136(4):044104, 2012. doi:10.1063/1.3675845.
Hisayoshi Iikura, Takao Tsuneda, Takeshi Yanai, and Kimihiko Hirao. A long-range correction scheme for generalized-gradient-approximation exchange functionals. J. Chem. Phys., 115(8):3540–3544, 2001. doi:10.1063/1.1383587.
M. Iliaš, T. Saue, T. Enevoldsen, and H. J. Aa. Jensen. Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory. J. Chem. Phys., 131:124119, 2009. doi:10.1063/1.3240198.
Miroslav Iliaš, Hans Jørgen Aa. Jensen, Radovan Bast, and Trond Saue. Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory. Mol. Phys., 111(9-11):1373–1381, 2013. doi:10.1080/00268976.2013.798436.
Miroslav Iliaš, Hans Jørgen Aa. Jensen, Vladimir Kellö, Björn O. Roos, and Miroslav Urban. Theoretical study of PbO and the PbO anion. Chem. Phys. Lett., 408(4–6):210 – 215, 2005. doi:10.1016/j.cplett.2005.04.027.
Miroslav Iliaš, Vladimír Kellö, Lucas Visscher, and Bernd Schimmelpfennig. Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties. J. Chem. Phys., 115(21):9667–9674, 2001. doi:10.1063/1.1413510.
Miroslav Iliaš and Trond Saue. An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation. J. Chem. Phys., 126(6):064102, 2007. doi:10.1063/1.2436882.
Miroslav Iliaš and Miroslav Dobruck\'y. Grid Computing with Relativistic Quantum Chemistry Software. Journal of Grid Computing, 12(4):681–690, 2014. doi:10.1007/s10723-014-9309-4.
Christoph R. Jacob, S. Maya Beyhan, Rosa E. Bulo, Andre Severo Pereira Gomes, Andreas W. Gatz, Karin Kiewisch, Jetze Sikkema, and Lucas Visscher. PyADF A scripting framework for multiscale quantum chemistry. J. Comput. Chem., 32(10):2328–2338, 2011. doi:10.1002/jcc.21810.
Christoph R. Jacob and Johannes Neugebauer. Subsystem density-functional theory. Wiley Interdisciplinary Reviews: Computational Molecular Science, 4(4):325–362, 2014. doi:10.1002/wcms.1175.
J. Jarvie, W. Willson, J. Doolittle, and C. Edmiston. Tetrahedral methane without $2s\rightarrow 2p$ promotion and hybridization: Direct calculation of the effects of promotion and hybridization in CH$_4$, NH$_3$, H$_2$O and H$_2$S. J. Chem. Phys., 59:3020, 1973. doi:10.1063/1.1680438.
Hans Jørgen Aa. Jensen, Kenneth G. Dyall, Trond Saue, and Knut Fægri. Relativistic four-component multiconfigurational self-consistent-field theory for molecules: Formalism. J. Chem. Phys., 104(11):4083–4097, 1996. doi:10.1063/1.471644.
Hans Jørgen Aa. Jensen, Poul Jørgensen, Hans Ågren, and Jeppe Olsen. Second-order Møller-Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self-consistent field calculations. J. Chem. Phys., 88(6):3834–3839, 1988. doi:10.1063/1.453884.
Thomas W. Keal and David J. Tozer. The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations. J. Chem. Phys., 119(6):3015–3024, 2003. doi:10.1063/1.1590634.
Jensen Knecht, Repisky, Ruud, and Saue. Genuine relativistic quantum chemistry with exact two-component Hamiltonians: The easy way to infinite-order two-electron spin-orbit corrections. in preparation, 2014.
S. Knecht and T. Saue. X2Cmod: A modular code for Exact-Two-Component Hamiltonian Transformations. 2010-2013 with contributions from M. Ilias, H. J. Aa. Jensen and M. Repisky, 2010.
Stefan Knecht, Samuel Fux, Robert van Meer, Lucas Visscher, Markus Reiher, and Trond Saue. Mossbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury. Theor. Chem. Acc., 129(3-5):631–650, 2011. doi:10.1007/s00214-011-0911-2.
Stefan Knecht, Hans Jøgen Aa. Jensen, and Timo Fleig. Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+. J. Chem. Phys., 128(1):014108, 2008. doi:10.1063/1.2805369.
Stefan Knecht, Hans Jørgen Aa. Jensen, and Timo Fleig. Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH. J. Chem. Phys., 132(1):014108, 2010. doi:10.1063/1.3276157.
Stefan Knecht, Örs Legeza, and Markus Reiher. Communication: Four-component density matrix renormalization group. J. Chem. Phys., 140(4):041101, 2014. doi:10.1063/1.4862495.
Stefan Knecht, Michal Repisky, H. J. Aa. Jensen, and Trond Saue. Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple. J. Chem. Phys., 157:114106, 2022. doi:10.1063/5.0095112.
Stefan R. Knecht. Parallel Relativistic Multiconfiguration Methods: New Powerful Tools for Heavy-Element Electronic-Structure Studies. PhD thesis, Mathematisch-Naturwissenschaftliche Fakultät, Heinrich-Heine-Universität Düsseldorf, 2009. URL: http://docserv.uni-duesseldorf.de/servlets/DocumentServlet?id=13226.
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Ossama Kullie and Trond Saue. Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2. Chemical Physics, 395(0):54 – 62, 2012. Recent Advances and Applications of Relativistic Quantum Chemistry. doi:10.1016/j.chemphys.2011.06.024.
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Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn, and Trond Saue. Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory. J. Chem. Phys., 152(18):184110, 2020. doi:10.1063/5.0003103.
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Malaya K. Nayak, Rajat K. Chaudhuri, and B. P. Das. Ab initio calculation of the electron-nucleus scalar-pseudoscalar interaction constant $w_s$ in heavy polar molecules. Phys. Rev. A, 75:022510, Feb 2007. doi:10.1103/PhysRevA.75.022510.
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Patrick Norman Norman and Hans Jørgen Aa. Jensen. Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn-Sham level of theory. Chem. Phys. Lett., 531():229 – 235, 2012. doi:10.1016/j.cplett.2012.02.012.
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