Publications 2006

33L.Hozoi, A.H. de Vries, R.Broer, C.de Graaf, P.S. BagusNi 3s-hole states in NiO by non-orthogonal configuration interaction
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Chemical Physics 331, 178-1852006
32Paul S. Bagus, Ria Broer and Fulvio ParmigianiAnomalous electron correlation due to near degeneracy effects: Low-lying ionic states of Ne and Ar
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Chemical Physics Letters 421, 148-1512006
31Esther J.M. Vertelman, Enrico Maccallini, Dimitris Gournis, Petra Rudolf, Thomas Bakas, Javier Luzon, Ria Broer, Audrius Pugzlys, Tom T. A. Lummen, Paul H.M. van Loosdrecht, Petra J. van KoningsbruggenThe influence of defects on the electron transfer and magnetic properties of RbxMn[Fe(CN)6]y.zH2O
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Chemistry of Materials 18, 1951-19632006
30Alexandrina StoyanovaDelocalized and Correlated Wave Functions for Excited States in Extended Systems
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Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer2006
29Pina RomanielloTime-Dependent Current-Density-Functional Theory for Metals
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Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer, Copromotor: dr. ir. P. L. de Boeij2006
28Arjan BergerCurrent-Density Functionals in Extended Systems
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Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer, Copromotores: dr. R. van Leeuwen, dr. ir. P. L. de Boeij2006
27Adrian Stan, Nils Erik Dahlen and Robert van LeeuwenFully self-consistent GW calculations for atoms and molecules
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Europhys. Lett. 76, 2982006
26Jensen L. and Duijnen, P.Th. vanThe Discrete Solvent Reaction Field model: A Quantum mechanics/Molecular mechanics model for calculating nonlinear optical properties of molecules in the condensed phase
In: Atoms, molecules and clusters in electric fields. Theoretical approaches to the calculation of electric polarizability, G. Maroulis, Editor. Imperial College Press: London. p. 1-43. 2006
25L. Jensen, M.Swart, P.Th. van Duijnen, and J. AutschbachCircular Dichroism Spectrum of [Co(en)3]3+ in Water: A Discrete Solvent Reaction Field Study
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Int.J.Quantum Chem. Vol 106, 2479-24882006
24Ria Broer and Joop van LentheSpecial issue: Dedicated to the memory of Jaap G. Snijders - Preface
International Journal of Quantum Chemistry 106 (12) 24092006
23Ria Broer and Joop van LentheIn memory of Jaap G. Snijders (1951-2003)
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International Journal of Quantum Chemistry, Vol 106, 2410-24112006
22A. Stoyanova, C. Sousa, C. De Graaf, R. BroerHopping matrix elements from first-principles studies of overlapping fragments: Double exchange parameters in manganites
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International Journal of Quantum Chemistry, Vol 106, 2444-24572006
21C. Adamo, V. Barone, A. Bencini, R. Broer, M. Filatov, N.M. Harrison, F. Illas, J.P. Malrieu and I. de P.R. MoreiraComment on "About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error"
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J. Chem. Phys. 123, 1641102006
20C. Adamo, V. Barone, A. Bencini, R. Broer and M. Filatov, N. M. Harrison, F. Illas, J. P. Malrieu, I. de P. R. MoreiraComment on "About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error" [J. Chem. Phys. 123, 164110 (2005)]
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J. Chem.Phys., 124 (107101)2006
19P. Th. van Duijnen and T.L. NetzelExplicit Solvent DRF INDOs/CIS Computations of Charge Transfer State Energetics in a Pyrenyldeoxyuridine Nucleoside Model
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J.Phys.Chem.A, 110, 2204-22132006
18Nils Erik Dahlen, Adrian Stan and Robert van LeeuwenNonequilibrium Green function theory for excitation and transport in atoms and molecules
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Journal of Physics, Conf.Ser. 35, p.324-3392006
17Nils Erik Dahlen, Robert van Leeuwen and Adrian StanPropagating the Kadanoff-Baym equations for atoms and molecules
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Journal of Physics, Conf.Ser. 35, p.340-3482006
16R.van Leeuwen and E.K.U.GrossMulticomponent Density-Functional Theory
Chapter 6 in "Time-Dependent Density Functional Theory"

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Lectures Notes in Physics vol. 706 (Springer)2006
15G.Stefanucci, C.-O.Almbladh, S.Kurth, E.K.U.Gross, A.Rubio, R.van Leeuwen, N.E.Dahlen and U.von BarthTime-Dependent Transport Through Single Molecules: Nonequilibrium Green's Functions
Chapter 32 in "Time-Dependent Density Functional Theory"

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Lectures Notes in Physics vol. 706 (Springer)2006
14R.van LeeuwenBeyond the Runge-Gross Theorem
Chapter 2 in "Time-Dependent Density Functional Theory"

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Lectures Notes in Physics vol. 706 (Springer)2006
13R.van Leeuwen, N.E.Dahlen, G.Stefanucci, C.-O.Almbladh and U.von BarthIntroduction to the Keldysh Formalism
Chapter 3 in "Time-Dependent Density Functional Theory"

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Lectures Notes in Physics vol. 706 (Springer)2006
12P.L. de BoeijLinear Response Calculations for Polymers
Chapter 21 in "Time-Dependent Density Functional Theory"

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Lectures Notes in Physics vol. 706 (Springer)2006
11P.L. de BoeijSolids from Time-Dependent Current DFT
Chapter 19 in "Time-Dependent Density Functional Theory"

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Lectures Notes in Physics vol. 706 (Springer)2006
10P.L. de BoeijSolution of the Linear-Response Equations in a Basis Set
Chapter 13 in "Time-Dependent Density Functional Theory"

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Lectures Notes in Physics vol. 706 (Springer)2006
9Rob KloosterGradients of the Kohn-Sham energy in crystals
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Master Thesis Theoretical Chemistry, Rijksuniversiteit Groningen, supervisor dr.ir.P.L.de Boeij2006
8 M.Swart, P.Th. van DuijnenDRF90: a Polarizable Force Field.
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Molec. Simul. Vol. 32, No. 62006
7J.A. Berger, P. Romaniello, R. van Leeuwen, and P.L. de BoeijPerformance of the Vignale-Kohn functional in the linear response of metals
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Phys. Rev. B 74, 2451172006
6T.Torsti, T.Eirola, J.Enkovaara, T.Hakala, P.Havu, V.Havu, T.Höynälänmaa, J.Ignatius, M.Lyly, I.Makkonen, T.T.Rantala, J.Ruokolainen, K.Ruotsalainen, E.Räsänen, H.Saarikoski, and M.J.PuskaThree real-space discretization techniques in electronic structure calculations
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Phys. Stat. Sol. (b) 243, No. 5, 1016-10532006
5Nils Erik Dahlen, Robert van Leeuwen and Ulf von BarthVariational energy functionals of the Green function and of the density tested on molecules
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Physical Review A 73, 0125112006
4P. Romaniello and P. L. de Boeij, F. Carbone and D. van der MarelOptical properties of bcc transition metals in the range 0-40 eV
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Physical Review B., 73, 0751152006
3Robert van Leeuwen, Nils Erik Dahlen and Adrian StanTotal energies from variational functionals of the Green function and the renormalized four-point vertex
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Physical Review B74, 1951052006
2J.H. van LiendenCharge transport in trans-polyacetylene
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Scriptie Theoretical Chemistry, Rijksuniversiteit Groningen, supervisor dr. R. van Leeuwen2006
1Illas, F., Moreira, I.D.R., Bofill, J.M. & Filatov, M.Spin symmetry requirements in density functional theory: The proper way to predict magnetic coupling constants in molecules and solids
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Theoretical Chemistry Accounts 116 (4-5) 587-5972006