user-k33231a@aalto.fi

Research groups

Computational Electron Structure Theory publications

2017 (5)

  1. Stähler, J., and Rinke, P., Global and local aspects of the surface potential landscape for energy level alignment at organic-ZnO interfaces, Chemical Physics 485, 149 (2017). http://www.sciencedirect.com/science/article/pii/S0301010416306784
  2. Shang, H., Carbogno, C., Rinke, P., and Scheffler, M., Lattice dynamics calculations based on density-functional perturbation theory in real space, Computer Physics Communications 215, 26 (2017). http://www.sciencedirect.com/science/article/pii/S0010465517300437
  3. Hofmann, O. T., and Rinke, P., Band Bending Engineering at Organic/Inorganic Interfaces Using Organic Self-Assembled Monolayers, Advanced Electronic Materials 3, 1600373 (2017). http://dx.doi.org/10.1002/aelm.201600373
  4. Kivisaari, P., Sadi, T., Li, J., Rinke, P., and Oksanen, J., On the Monte Carlo Description of Hot Carrier Effects and Device Characteristics of III-N LEDs, Advanced Electronic Materials 3, 1600494 (2017). http://dx.doi.org/10.1002/aelm.201600494
  5. Kumar, A., Banerjee, K., Dvorak, M., Schulz, F., Harju, A., Rinke, P., and Liljeroth, P., Charge-Transfer Driven Nonplanar Adsorption of F4TCNQ Molecules on Epitaxial Graphene, ACS Nano 11, 4960-4968 (2017). http://pubs.acs.org/doi/abs/10.1021/acsnano.7b01599

2016 (11)

  1. Zhang, I. Y., Rinke, P., Perdew, J. P., and Scheffler, M., Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation,, Phys. Rev. Lett. 117, 133002 (2016). http://link.aps.org/doi/10.1103/PhysRevLett.117.133002
  2. Caruso, F., Dauth, M., van Setten, M. J., and Rinke, P., Benchmark of GW Approaches for the GW100 Test Set, J. Chem. Theory Comput. 12, 5076-5087 (2016). http://dx.doi.org/10.1021/acs.jctc.6b00774
  3. Atalla, V., Zhang, I. Y., Hofmann, O. T., Ren, X., Rinke, P., and Scheffler, M., Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation, Phys. Rev. B 94, 035140 (2016). http://link.aps.org/doi/10.1103/PhysRevB.94.035140
  4. Li, J., and Rinke, P., Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction, Phys. Rev. B 94, 045201 (2016). http://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.045201
  5. Delaney, K. T., Rinke, P., and Van de Walle, C. G., Erratum: Auger recombination rates in nitrides from first principles [Appl. Phys. Lett. 94, 191109 (2009)], Applied Physics Letters 108, 259901 (2016). http://scitation.aip.org/content/aip/journal/apl/108/25/10.1063/1.4954177
  6. Zhang, I. Y., Rinke, P., and Scheffler, M., Wave-function inspired density functional applied to the H2/H2+ challenge, New Journal of Physics 18, 073026 (2016). http://iopscience.iop.org/article/10.1088/1367-2630/18/7/073026/meta;jsessionid=43255C5A8AD677242D443EC7A1185C37.c1.iopscience.cld.iop.org
  7. Dauth, M., Caruso, F., Kümmel, S., Rinke, P., Piecewise linearity in the GW approximation for accurate quasiparticle energy predictions, Physical Review B 93, 121115 (2016). http://dx.doi.org/10.1103/PhysRevB.93.121115
  8. Gallandi, L., Marom, N., Rinke, P., and Körzdörfer, T, Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals, Journal of Chemical Theory and Computation 12, 605-614 (2016). http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00873
  9. Knight, J. W., Wang, X., Gallandi, L., Dolgounitcheva, O., Ren, X., Ortiz, J. V., Rinke, P., Körzdörfer, T., and Marom, N., Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods, Journal of Chemical Theory and Computation 12, 615-626 (2016). http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00871
  10. Casadei, M., Ren, X., Rinke, P., Rubio, A., and Scheffler, M., Density functional theory study of the α-γ phase transition in cerium: Role of electron correlation and f-orbital localization, Phys. Rev. B 93, 075153 (2016). http://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.075153
  11. Chibani, W., Ren, X., Scheffler, M., and Rinke, P., Self-consistent Green´s function embedding for advanced electronic structure methods based on a dynamical mean-field concept, Physical Review B 93, 165106 (2016). http://link.aps.org/doi/10.1103/PhysRevB.93.165106

2015 (17)

  1. Setten, M. J. v., Caruso, F., Sharifzadeh, S., Ren, X., Scheffler, M., Liu, F., Lischner, J., Lin, L., Deslippe, J. R., Louie, S. G., Yang, C., Weigend, F., Neaton, J. B., Evers, F., and Rinke, P., GW100: Benchmarking G0W0 for Molecular Systems, Journal of Chemical Theory and Computation 11, 5665-5687 (2015). http://dx.doi.org/10.1021/acs.jctc.5b00453
  2. Pinheiro, M., Caldas, M. J., Rinke, P., Blum, V., and Scheffler, M., Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach,, Physical Review B 92, 195134 (2015). http://dx.doi.org/10.1103/PhysRevB.92.195134
  3. Hofmann, O. T., Rinke, P., Scheffler, M., and Heimel, G., Correction to Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE, ACS Nano 9, 8637-8637 (2015). http://dx.doi.org/10.1021/acsnano.5b04655
  4. Sezen, H., Shang, H., Bebensee, F., Yang, C., Buchholz, M., Nefedov, A., Heissler, S., Carbogno, C., Scheffler, M., Rinke, P., and Woll, C., Corrigendum: Evidence for photogenerated intermediate hole polarons in ZnO, Nature Communications 6, 7694 (2015). http://dx.doi.org/10.1038/ncomms8694
  5. Ihrig, A. C., Wieferink, J., Zhang, I. Y., Ropo, M., Ren, X., Rinke, P., Scheffler, M., and Blum, V., Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory,, New Journal of Physics 17, 093020 (2015). http://dx.doi.org/10.1088/1367-2630/17/9/093020
  6. Ren, X., Marom, N., Caruso, F., Scheffler, M., and Rinke, P., Beyond the GW approximation: A second-order screened exchange correction, Physical Review B, Rapid Communication 92, 081104(R) (2015). http://dx.doi.org/10.1103/PhysRevB.92.081104
  7. Kioupakis, E., Steiauf, D., Rinke, P., Delaney, K. T., and Van de Walle, C. G., First-principles calculations of indirect Auger recombination in nitride semiconductors, Physical Review B 92, 035207 (2015). http://dx.doi.org/10.1103/PhysRevB.92.035207
  8. Deinert, J.-C., Hofmann, O. T., Meyer, M., Rinke, P., and Stähler, J., Local aspects of hydrogen-induced metallization of the ZnO(10-10) surface, Physical Review B 91, 235313 (2015). http://dx.doi.org/10.1103/PhysRevB.91.235313
  9. Sinai, O., Hofmann, O. T., Rinke, P., Scheffler, M., Heimel, G., and Kronik, L., Multiscale approach to the electronic structure of doped semiconductor surfaces,, Physical Review B 91, 075311 (2015). http://link.aps.org/doi/10.1103/PhysRevB.91.075311
  10. Sforzini, J. and Nemec, L. and Denig, T. and Stadtmüller, B. and Lee, T.-L. and Kumpf, C. and Soubatch, S. and Starke, U. and Rinke, P. and Blum, V. and Bocquet, F. C. and Tautz, F. S., Approaching Truly Freestanding Graphene: The Structure of Hydrogen-Intercalated Graphene on 6H-SiC(0001), Physical Review Letters 114, 106804 (2015). http://link.aps.org/doi/10.1103/PhysRevLett.114.106804
  11. Hofmann, O. T., Rinke, P., Scheffler, M., and Heimel, G., Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE, ACS Nano 9, 5391-5404 (2015). http://dx.doi.org/10.1021/acsnano.5b01164
  12. Sezen, H., Shang, H., Bebensee, F., Yang, C., Buchholz, M., Nefedov, A., Heissler, S., Carbogno, C., Scheffler, M., Rinke, P., Wöll, C., Evidence for photogenerated intermediate hole polarons in ZnO, Nature Communications 6, 6901 (2015).
  13. Nemec, L., Lazarevic, F., Rinke, P., Scheffler, M., and Blum, V., Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3 × 3) − 3C − SiC(-1-1-1) reconstruction, Physical Review B 91, 161408(R) (2015). http://dx.doi.org/10.1103/PhysRevB.91.161408
  14. Bieniek, B., Hofmann, O., and Rinke, P., Influence of hydrogen on the structure and stability of ultra-thin ZnO on metal substrates, Applied Physics Letters 106, 131602 (2015). http://dx.doi.org/10.1063/1.4917015
  15. Hellgren, M., Caruso, F., Rohr, D. R., Ren, X., Rubio, A., Scheffler, M., and Rinke, P., Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation, Physical Review B 91, 165110 (2015). http://dx.doi.org/10.1103/PhysRevB.91.165110
  16. Levchenko, S. V., Ren, X., Wieferink, J., Johanni, R., Rinke, P., Blum, V., and Scheffler, M., Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework, Computer Physics Communications 192, 60-69 (2015). http://dx.doi.org/10.1016/j.cpc.2015.02.021
  17. Pinheiro, M; Caldas, MJ; Rinke, P; Blum, V; Scheffler, M, Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach, Physical Review B 92, pp. 195134 (2015). http://dx.doi.org/10.1103/PhysRevB.92.195134