LIST OF PUBLICATIONS (Eberhard Engel)

1) Books:

  1. ``Density Functional Theory: An Advanced Course''
    E. Engel and R. M. Dreizler, 2011,
    (Springer, Berlin, 2011), 531 pages.


2) Review articles:

  1. ``Relativistic density functional theory'',
    E. Engel, 2015,
    in: Handbook of Relativistic Quantum Chemistry, edited by W. Liu (Springer, Berlin, 2015), Chapter 18-1, p.1-29, DOI 10.1007/978-3-642-41611-8_18-1.

  2. ``Relativistic density functional theory: Properties of the exact exchange and construction of pseudopotentials'',
    E. Engel, 2003,
    in: Theoretical Chemistry and Physics of Heavy and Superheavy Elements, edited by U. Kaldor and S. Wilson (Kluwer, Dordrecht, 2003), p.439-486.

  3. ``Orbital-dependent functionals for the exchange-correlation energy: A third generation of density functional theory'',
    E. Engel, 2003,
    in: A Primer in Density Functional Theory, edited by C. Fiolhais, F. Nogeira and M. A. L. Marques, Lect. Notes Phys. 620 (Springer, Berlin, 2003), p.56-122.

  4. ``Relativistic density functional theory'',
    E. Engel, R. M. Dreizler, S. Varga and B. Fricke, 2003,
    in: Relativistic Effects in Heavy-Element Chemistry and Physics, edited by B. A. Hess (Wiley, New York, 2003) p.123-161.

  5. ``Normconserving pseudopotentials for the exact exchange functional'',
    E. Engel, A. Höck, R. N. Schmid and R. M. Dreizler, 2002,
    in: Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of R. G. Parr, edited by K. D. Sen (World Scientific, Singapore, 2002), p.787-830.

  6. ``Relativistic density functional theory: Foundations and basic formalism'',
    E. Engel, 2002,
    in: Relativistic Electronic Structure Theory, Part 1. Fundamentals, edited by P. Schwerdtfeger (Elsevier, Amsterdam, 2002), p.523-621.

  7. ``From explicit to implicit density functionals'',
    E. Engel and R. M. Dreizler, 1999,
    J. Comp. Chem. 20, p.31-50.

  8. ``Relativistic density functional theory'',
    E. Engel and R. M. Dreizler, 1996,
    in: Density Functional Theory II, edited by R. F. Nalewajski, Topics in Current Chemistry, Vol. 181 (Springer, Berlin, 1996), p.1-80.


3) Articles in journals:

  1. ``Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets'',
    S. Lehtola, L. Visscher, and E. Engel, 2018,
    J. Chem. Phys. 152, 144105 (1-12),

  2. ``Exact exchange plane-wave-pseudopotential calculations for slabs: Extending the width of the vacuum'',
    E. Engel, 2018,
    Phys. Rev. B 97, 155112 (1-19),

  3. ``Exact exchange potential for slabs: Asymptotic behavior of the Krieger-Li-Iafrate approximation'',
    E. Engel, 2018,
    Phys. Rev. B 97, 075102 (1-9), DOI: 10.1103/PhysRevB.97.075102.

  4. ``Time-dependent spin-density-functional-theory description of He+-He collisions'',
    M. Baxter, T. Kirchner, and E. Engel, 2017,
    Phys. Rev. A 96, 032708 (1-9), DOI: 10.1103/PhysRevA.96.032708.

  5. ``Relevance of semi-core-valence interaction for exact exchange calculations for group IVA, IIIA--VA, and IIB--VIA semiconductors'',
    E. Engel, 2016,
    Int. J. Quantum Chem. 2016, DOI: 10.1002/qua.25092.

  6. ``Asymptotic behavior of exact exchange potential of slabs'',
    E. Engel, 2014,
    Phys. Rev. B 89, 245105 (1-4).

  7. ``Exact Exchange Plane-Wave-Pseudopotential Calculations for Slabs'',
    E. Engel, 2014,
    J. Chem. Phys. 140, 18A505 (1-14).

  8. ``Orbital-dependent representation of correlation energy functional'',
    H. Jiang and E. Engel, 2010,
    Z. Phys. Chem. 224, p.455-466.

  9. ``Self-interaction free relativistic spin-density functional theory'',
    D. Ködderitzsch, H. Ebert, E. Engel, and H. Akai, 2010,
    Z. Phys. Chem. 224, p.427-440.

  10. ``Relevance of core-valence interaction for electronic structure calculations with exact exchange'',
    E. Engel, 2009,
    Phys. Rev. B 80, 161205(R) (1-4).

  11. ``Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps'',
    A. Makmal, R. Armiento, E. Engel, L. Kronik, and S. Kümmel, 2009,
    Phys. Rev. B 80, 161204(R) (1-4).

  12. ``Insulating Ground States of Transition-Metal Monoxides from Exact Exchange'',
    E. Engel and R. N. Schmid, 2009,
    Phys. Rev. Lett. 103, 036404 (1-4).

  13. ``Accurate local density functional calculations with relativistic two-spinor minimax and finite element method for the alkali dimers'',
    O. Kullie, E. Engel, and D. Kolb, 2009,
    J. Phys.: At. Mol. Opt. Phys. 42, 095102 (1-7).

  14. ``Relativistic optimized effective potential method --- application to alkali metals'',
    D. Ködderitzsch, H. Ebert, H. Akai, and E. Engel, 2009,
    J. Phys.: Condens. Matter 21, 064208 (1-4).

  15. ``Exact exchange in relativistic spin-density-functional theory: Exchange splitting versus spin-orbit coupling'',
    E. Engel, D. Ködderitzsch, and H. Ebert, 2008,
    Phys. Rev. B 78, 235123 (1-17).

  16. ``Relativistic optimized potential method for open-shell systems'',
    D. Ködderitzsch, E. Engel, and H. Ebert, 2008,
    Phys. Rev. B 77, 045101 (1-11).

  17. ``Random-phase approximation-based correlation energy functionals: Benchmark results for atoms'',
    H. Jiang and E. Engel, 2007,
    J. Chem. Phys. 127, 184108 (1-10).

  18. ``Time-Dependent Density Funtional Calculation of e-H Scattering'',
    M. van Faassen, A. Wasserman, E. Engel, F. Zhang and K. Burke, 2007,
    Phys. Rev. Lett. 99, 043005 (1-4).

  19. ``Kohn-Sham perturbation theory: Simple solution to variational instability of second order correlation energy functional'',
    H. Jiang and E. Engel, 2006,
    J. Chem. Phys. 125, 184108 (1-11).

  20. ``Exact-Exchange Kohn-Sham formalism applied to one-dimensional periodic electronic systems'',
    S. Rohra, E. Engel and A. Görling, 2006,
    Phys. Rev. B 74, 045119 (1-9).

  21. ``Second order Kohn-Sham perturbation theory: correlation potential for atoms in a cavity'',
    H. Jiang and E. Engel, 2005,
    J. Chem. Phys. 123, 224102 (1-15).

  22. ``Solubility of the OPM integral equation for finite systems'',
    E. Engel, H. Jiang and A. Facco Bonetti, 2005,
    Phys. Rev. A 72, 052503 (1-14).

  23. ``Exchange-correlation and QED effects from a density functional based level shift approach'',
    E. Engel and U. Lechner, 2005,
    Chem. Phys. 311, p.209-226.

  24. ``Noncollinear and collinear relativistic density-functional program for electric and magnetic properties of molecules'',
    J. Anton, B. Fricke and E. Engel, 2004,
    Phys. Rev. A 69, 012505(1-10).

  25. ``Reply to Y. M. Niquet, M. Fuchs and X. Gonze'',
    A. Facco Bonetti, E. Engel, R. N. Schmid and R. M. Dreizler, 2003,
    Phys. Rev. Lett. 90, 219302(1).

  26. ``Relativistic density functional calculations for Pt2'',
    J. Anton, T. Jacob, B. Fricke and E. Engel, 2002,
    Phys. Rev. Lett. 89, 213001(1-4).

  27. ``Low energy electron impact ionization of the inner and outer shells of Argon'',
    D. A. Biava, H. P. Saha, E. Engel, R. M. Dreizler, R. P. McEachran, M. A. Haynes, B. Lohmann, C. T. Whelan and D. H. Madison, 2002,
    J. Phys. B: At. Mol. Opt. Phys. 35, p.293-307.

  28. ``Relativistic spin-density functional theory: Robust solution of single-particle equations for open-subshell atoms'',
    E. Engel, T. Auth and R. M. Dreizler, 2001,
    Phys. Rev. B 64, 235126(1-10).

  29. ``Role of the core-valence interaction for pseudopotential calculations with the exact exchange'',
    E. Engel, A. Höck, R. N. Schmid, R. M. Dreizler and N. Chetty, 2001,
    Phys. Rev. B 64, 125111(1-12).

  30. ``Investigation of the Correlation Potential from Kohn-Sham Perturbation Theory'',
    A. Facco Bonetti, E. Engel, R. N. Schmid and R. M. Dreizler, 2001,
    Phys. Rev. Lett. 86, p.2241-2244.

  31. ``Relativistic extension of the Troullier-Martins scheme: Accurate pseudopotentials for transition metal elements'',
    E. Engel, A. Höck and S. Varga, 2001,
    Phys. Rev. B 63, 125121(1-12).

  32. ``Accuracy of the Krieger-Li-Iafrate approximation for molecules'',
    E. Engel, A. Höck and R. M. Dreizler, 2000,
    Phys. Rev. A 62, 042502(1-6).

  33. ``Total energy density as an interpretative tool'',
    M. H. Cohen, D. Frydel, K. Burke and E. Engel, 2000,
    J. Chem. Phys. 113, p.2990-2994.

  34. ``Van der Waals bonds in density functional theory'',
    E. Engel, A. Höck and R. M. Dreizler, 2000,
    Phys. Rev. A 61, 032502(1-5).

  35. ``Four component relativistic density functional calculations of heavy diatomic molecules'',
    S. Varga, B. Fricke, H. Nakamatsu, T. Mukoyama, J. Anton, D. Geschke, A. Heitmann, E. Engel and T. Bastug, 2000,
    J. Chem. Phys. 112, p.3499-3506.

  36. ``Systematic study of the Ib diatomic molecules Cu2, Ag2 and Au2 using advanced relativistic density functionals'',
    S. Varga, E. Engel, W.-D. Sepp and B. Fricke, 1999,
    Phys. Rev. A 59, p.4288-4294.

  37. ``Fast Electron Impact Ionization of C60'',
    S. Keller and E. Engel, 1999,
    Chem. Phys. Lett. 299, p.165-170.

  38. ``Full potential linearized-augmented-plane-wave calculations for 5d transition metals using the relativistic generalized gradient approximation'',
    R. N. Schmid, E. Engel, R. M. Dreizler, P. Blaha and K. Schwarz, 1999,
    Adv. Quant. Chem. 33, p.209-223.

  39. ``Pseudopotentials from an Orbital-dependent Exchange-Correlation Functional'',
    A. Höck and E. Engel, 1998,
    Phys. Rev. A 58, p.3578-3581.

  40. ``Influence of electronic exchange on single and multiple processes in collisions between bare ions and noble gas atoms'',
    T. Kirchner, L. Gulyás, H.-J. Lüdde, E. Engel and R. M. Dreizler, 1998,
    Phys. Rev. A 58, p.2063-2076.

  41. ``Relativistic exchange-correlation energy functional: Gauge dependence of the no-pair correlation energy'',
    A. Facco Bonetti, E. Engel, R. M. Dreizler, I. Andrejkovics and H. Müller, 1998,
    Phys. Rev. A 58, p.993-1000.

  42. ``Relativistic optimized-potential-method: Exact transverse exchange and Møller-Plesset-based correlation potential'',
    E. Engel, A. Facco Bonetti, S. Keller, I. Andrejkovics and R. M. Dreizler, 1998,
    Phys. Rev. A 58, p.964-992.

  43. ``Approximate relativistic optimized potential method'',
    T. Kreibich, E. K. U. Gross and E. Engel, 1998,
    Phys. Rev. A 57, p.138-148.

  44. ``(e,2e) spectroscopy of atomic clusters'',
    S. Keller, E. Engel, H. Ast and R. M. Dreizler, 1997,
    J. Phys. B 30, p.L703-L708.

  45. ``Electronic exchange effects in p+Ne and p+Ar collisions'',
    T. Kirchner, L. Gulyás, H.-J. Lüdde, A. Henne, E. Engel and R. M. Dreizler, 1997,
    Phys. Rev. Lett. 79, p.1658-1661.

  46. ``Relativistic models for nuclear structure calculations: Comparative study of mean-field and Hartree-Fock approximation for superheavy nuclei'',
    R. N. Schmid, E. Engel and R. M. Dreizler, 1997,
    Foundations of Physics 27, p.1257-1274.

  47. ``Generalized gradient approximation for the relativistic exchange-only energy functional'',
    E. Engel, S. Keller and R. M. Dreizler, 1996,
    Phys. Rev. A 53, p.1367-1374.

  48. ``Local density functional for isovector-meson exchange'',
    R. N. Schmid, E. Engel and R. M. Dreizler, 1995,
    Phys. Rev. C 52, p.2804-2807.

  49. ``Local and nonlocal relativistic exchange-correlation energy functionals: Comparison to relativistic optimized-potential-model results'',
    E. Engel, S. Keller, A. Facco Bonetti, H. Müller and R. M. Dreizler, 1995,
    Phys. Rev. A 52, p.2750-2764.

  50. ``Density functional approach to quantumhadrodynamics: Local exchange potential for nuclear structure calculations'',
    R. N. Schmid, E. Engel and R. M. Dreizler, 1995,
    Phys. Rev. C 52, p.164-169.

  51. ``Alternative form of the linear response approximation to the exchange-correlation energy functional'',
    E. Engel, 1995,
    Phys. Rev. A 51, p.1159-1166.

  52. ``Interaction between neutral metal clusters: Short range behavior'',
    U. R. Schmitt, E. Engel and R. M. Dreizler, 1994,
    Phys. Rev. B 50, p.14674-14677.

  53. ``Fourth order gradient corrections to the exchange-only energy functional: Importance of grad2n-contribitions'',
    E. Engel and S. H. Vosko, 1994,
    Phys. Rev. B 50, p.10498-10505.

  54. ``Gradient expansion for Ts[n]: Convergence study for jellium spheres'',
    E. Engel, P. LaRocca and R. M. Dreizler, 1994,
    Phys. Rev. B 49, p.16728-16732.

  55. ``Cluster-cluster collisions. III. Potential energy between clusters'',
    O. Knospe, R. Schmidt, E. Engel, U. R. Schmitt, R. M. Dreizler and H. O. Lutz, 1993,
    Phys. Lett. A 183, p.332-337.

  56. ``Analysis of semiclassical approximations in the framework of quantumhadrodynamics'',
    Ch. Speicher, E. Engel and R. M. Dreizler, 1993,
    Nucl. Phys. A 562, p.569-597.

  57. ``Accurate numerical study of the stability of Na19-cluster dimers'',
    E. Engel, U. R. Schmitt, H.-J. Lüdde, A. Toepfer, E. Wüst, R. M. Dreizler, O. Knospe, R. Schmidt and P. Chattopadhyay, 1993,
    Phys. Rev. B 48, p.1862-1869.

  58. ``Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations'',
    E. Engel and S. H. Vosko, 1993,
    Phys. Rev. B 47, p.13164-13174.

  59. ``Accurate optimized-potential-model solutions for spherical spin-polarized atoms: Evidence for limitations of the exchange-only local spin-density and generalized gradient approximations'',
    E. Engel and S. H. Vosko, 1993,
    Phys. Rev. A 47, p.2800-2811.

  60. ``Density Functional Approach to Quantumhadrodynamics: Theoretical Foundations and Construction of Extended Thomas-Fermi Models'',
    Ch. Speicher, R. M. Dreizler and E. Engel, 1992,
    Ann. Phys. (N.Y.) 213, p.312-354.

  61. ``Asymptotic properties of the exchange energy density and the exchange potential of finite systems: relevance for generalized gradient approximations'',
    E. Engel, J. A. Chevary, L. D. Macdonald and S. H. Vosko, 1992,
    Z. Phys. D 23, p.7-14.

  62. ``Liquid Drop Model for Crystalline Metals: Vacancy-Formation, Cohesive, and Face-Dependent Surface Energies'',
    J. P. Perdew, Y. Wang and E. Engel, 1991,
    Phys. Rev. Lett. 66, p.508-511.

  63. ``Theory of metallic clusters: Asymptotic size dependence of electronic properties'',
    E. Engel and J. P. Perdew, 1991,
    Phys. Rev. B 43, p.1331-1337.

  64. ``Wave-vector dependence of the exchange contribution to the electron gas response function: An analytic derivation'',
    E. Engel and S. H. Vosko, 1990,
    Phys. Rev. B 42, p.4940-4953.

  65. ``Extension of the relativistic Thomas-Fermi-Dirac-Weizsäcker model to arbitrary external fields'',
    H. Müller, E. Engel and R. M. Dreizler, 1989,
    Phys. Rev. A 40, p.5542-5547.

  66. ``Extension of the Thomas-Fermi-Dirac-Weizsäcker model: fourth-order gradient corrections to the kinetic energy'',
    E. Engel and R. M. Dreizler, 1989,
    J. Phys. B 22, p.1901-1912.

  67. ``Alternative approach to the gradient expansion of Green's functions of noninteracting particles'',
    E. Engel, H. Müller and R. M. Dreizler, 1989,
    Phys. Rev. A 39, p.4873-4876.

  68. ``Solution of the relativistic Thomas-Fermi-Dirac-Weizsäcker model for the case of neutral atoms and positive ions'',
    E. Engel and R. M. Dreizler, 1988,
    Phys. Rev. A 38, p.3909-3917.

  69. ``Field-theoretical approach to a relativistic Thomas-Fermi-Dirac-Weizsäcker model'',
    E. Engel and R. M. Dreizler, 1987,
    Phys. Rev. A 35, p.3607-3618.


4) Conference proceedings:

  1. ``Orbital-dependent representation of the correlation energy functional: Properties of second order Kohn-Sham perturbation expansion'',
    E. Engel and H. Jiang, 2006,
    Int. J. Quantum Chem. 106, p.3242-3259.

  2. ``Application of implicit density functionals to 3d transition metal monoxides'',
    R. N. Schmid, E. Engel and R. M. Dreizler, 2002,
    in NIC Symposium 2001, NIC-Series Vol. 9, edited by H. Rollnik and D. Wolf (John von Neumann Institut, Jülich, 2002), p.213-223.

  3. ``Electronic and geometric structure of small clusters within the relativistic density functional theory'',
    S. Varga, A. Rosen, W.-D. Sepp, B. Fricke, E. Engel and V. Pershina, 2001,
    in The Physics and Chemistry of Clusters, Proceedings of the Nobel Symposium 117, edited by E. E. B. Campbell and M. Larsson (World Scientific, Singapore, 2001), p.321-323.

  4. ``Effective potential study of (e,2e) processes with polarized electrons'',
    U. Lechner, S. Keller, H.-J. Lüdde, E. Engel and R. M. Dreizler, 2001,
    in Many-Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces, edited by J. Berakdar and J. Kirschner (Kluwer, New York, 2001), p.99-112.

  5. ``Implicit Density Functionals for the Exchange-Correlation Energy: Description of van der Waals Bonds'',
    E. Engel and A. Facco Bonetti, 2001,
    Int. J. Mod. Phys. B 15, p.1703-1713.

  6. ``Implicit Density Functionals for the Exchange-Correlation Energy: Description of van der Waals Bonds'',
    E. Engel and A. Facco Bonetti, 2000,
    in Recent Progress in Many-Body Theories, edited by R. F. Bishop, K. A. Gernoth, N. Walet and Y. Xian (World Scientific, Singapore, 2000), p.422-432.

  7. ``Correlated Effective Single-Particle Theory: Relativistic Optimized-Potential-Method'',
    E. Engel and A. Facco Bonetti, 2000,
    in Quantum Systems in Theoretical Chemistry and Physics, Vol.1: Basic Problems and Model Systems, edited by A. Hernández-Laguna, J. Maruani, R. McWeeny and S. Wilson (Kluwer, Doordrecht, 2000), p.227-250.

  8. ``Characteristics of (e,2e) processes with atomic clusters targets'',
    S. Keller, E. Engel, U. Lechner and R. M. Dreizler, 1999,
    J. Phys. IV France 9, p.181-184.

  9. ``Relativistic density functional theory'',
    R. M. Dreizler and E. Engel, 1998,
    in: Density Functionals: Theory and Applications, edited by D. P. Joubert (Springer, Berlin, 1998), p.147-189.

  10. ``Relativistic corrections to the exchange-correlation energy functional'',
    E. Engel, S. Keller and R. M. Dreizler, 1998,
    in: Electronic Density Functional Theory, edited by J. F. Dobson, G. Vignale and M. P. Das (Plenum, New York, 1998), p.149-163.

  11. ``Pseudopotentials for clusters'',
    E. Engel, A. Höck and R. M. Dreizler, 1997,
    Nuovo Cim. A 110, p.1183-1189.

  12. ``Density functional approach to quantumhadrodynamics'',
    R. M. Dreizler, E. Engel and R. N. Schmid, 1997,
    in Structure of Vacuum & Elementary Matter, edited by H. Stöcker, A. Gallmann and J. H. Hamilton (World Scientific, Singapore, 1997), p.587-595.

  13. ``Density functional theory of field theoretical systems'',
    E. Engel, 1995,
    Int. J. Quantum Chem. 56, p.217-223.

  14. ``Density functional aspects of relativistic field theories'',
    E. Engel, H. Müller, Ch. Speicher and R. M. Dreizler, 1995,
    in: Density Functional Theory, edited by E. K. U. Gross and R. M. Dreizler, NATO ASI Series B, Vol. 337 (Plenum, New York, 1995), p.65-118.

  15. ``Density functional theory of field theoretical systems'',
    R. M. Dreizler, E. Engel, H. Müller and Ch. Speicher, 1994,
    in: Many-Body Physics, edited by C. Fiolhais, M. Fiolhais, C. Sousa and J. N. Urbano (World Scientific, Singapore, 1994), p.409-426.

  16. ``The relativistic Thomas-Fermi-Dirac-Weizsäcker model: First applications to atomic physics'',
    E. Engel and R. M. Dreizler, 1989,
    J. de chimie physique 86, p.831-840.

  17. ``Density functionals on the basis of relativistic field theory'',
    E. Engel, R. M. Dreizler and P. Malzacher, 1987,
    J. de Physique 48, (C2) p.321-328.

  18. ``Relativistic density functional theory'',
    R. M. Dreizler, E. Engel and P. Malzacher, 1987,
    in: Physics of Strong Fields, edited by W. Greiner, NATO ASI Series B, Vol. 153 (Plenum, New York, 1987), p.565-583.



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