Computational Electronic Structure Theory

Organisational unit: Research group

Research outputs

  1. 2019
  2. Published

    Quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with GW/BSE

    Dvorak, M., Golze, D. & Rinke, P., 31 Jul 2019, In : Physical Review Materials. 3, 7, p. 1-6 6 p., 070801.

    Research output: Contribution to journalArticleScientificpeer-review

  3. Published

    Observation of coexistence of Yu-Shiba-Rusinov states and spin-flip excitations

    Shawulienu, K., Žitko, R., Dvorak, M., Ojanen, T. & Liljeroth, P., 10 Jul 2019, In : Nano Letters. 19, 7, p. 4614-4619 6 p.

    Research output: Contribution to journalArticleScientificpeer-review

  4. Published

    The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

    Golze, D., Dvorak, M. & Rinke, P., 9 Jul 2019, In : Frontiers in Chemistry. 7, p. 1-66 66 p., 377.

    Research output: Contribution to journalReview ArticleScientificpeer-review

  5. Published

    Chemical diversity in molecular orbital energy predictions with kernel ridge regression

    Stuke, A., Todorović, M., Rupp, M., Kunkel, C., Ghosh, K., Himanen, L. & Rinke, P., 28 May 2019, In : Journal of Chemical Physics. 150, 20, p. 1-13 204121.

    Research output: Contribution to journalArticleScientificpeer-review

  6. Published

    Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra

    Ghosh, K., Stuke, A., Todorović, M., Jørgensen, P. B., Schmidt, M. N., Vehtari, A. & Rinke, P., 3 May 2019, In : Advanced Science. 6, 9, p. 1-7 7 p., 1801367.

    Research output: Contribution to journalArticleScientificpeer-review

  7. Published

    Ewald summation for ferroelectric perovksites with charges and dipoles

    Wang, D., Liu, J., Zhang, J., Raza, S., Chen, X. & Jia, C. L., 1 May 2019, In : Computational Materials Science. 162, p. 314-321 8 p.

    Research output: Contribution to journalReview ArticleScientificpeer-review

  8. Published

    Conjugated Molecules “Bridge”: Functional Ligand toward Highly Efficient and Long-Term Stable Perovskite Solar Cell

    Dong, H., Xi, J., Zuo, L., Li, J., Yang, Y., Wang, D., Yu, Y., Ma, L., Ran, C., Gao, W. & 9 othersJiao, B., Xu, J., Lei, T., Wei, F., Yuan, F., Zhang, L., Shi, Y., Hou, X. & Wu, Z., 25 Apr 2019, In : Advanced Functional Materials. 29, 17, p. 1-11 11 p., 1808119.

    Research output: Contribution to journalArticleScientificpeer-review

  9. Published

    Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions

    Dvorak, M. & Rinke, P., 25 Mar 2019, In : Physical Review B. 99, 11, p. 1-24 24 p., 115134.

    Research output: Contribution to journalArticleScientificpeer-review

  10. Published

    Bayesian inference of atomistic structure in functional materials

    Todorović, M., Gutmann, M. U., Corander, J. & Rinke, P., 18 Mar 2019, In : npj Computational Materials. 5, 1, p. 1-7 7 p., 35.

    Research output: Contribution to journalArticleScientificpeer-review

  11. Published

    Gold diggers: Altered reconstruction of the gold surface by physisorbed aromatic oligomers

    Scarbath-Evers, L. K., Todorović, M., Golze, D., Hammer, R., Widdra, W., Sebastiani, D. & Rinke, P., 17 Jan 2019, In : Physical Review Materials. 3, 1, p. 1-6 011601.

    Research output: Contribution to journalArticleScientificpeer-review

  12. Published

    First principles calculations on the stoichiometric and defective (101) anatase surface and upon hydrogen and H2Pc adsorption: The influence of electronic exchange and correlation and of basis set approximations

    Martínez-Casado, R., Todorović, M., Mallia, G., Harrison, N. M. & Pérez, R., 1 Jan 2019, In : Frontiers in Chemistry. 7, MAR, p. 1-12 220.

    Research output: Contribution to journalArticleScientificpeer-review

  13. 2018
  14. Published

    Robust Stability of Efficient Lead-Free Formamidinium Tin Iodide Perovskite Solar Cells Realized by Structural Regulation

    Gao, W., Ran, C., Li, J., Dong, H., Jiao, B., Zhang, L., Lan, X., Hou, X. & Wu, Z., 20 Dec 2018, In : Journal of Physical Chemistry Letters. 9, 24, p. 6999-7006 8 p.

    Research output: Contribution to journalArticleScientificpeer-review

  15. Published

    Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials

    Himanen, L., Rinke, P. & Foster, A. S., 1 Dec 2018, In : npj Computational Materials. 4, 1, p. 1-10 52.

    Research output: Contribution to journalArticleScientificpeer-review

  16. Published

    Making Music, Making Society

    Geurts, A., Dec 2018, In : CULTURAL SOCIOLOGY. 12, 4, p. 564-566 3 p.

    Research output: Contribution to journalLiterature reviewScientificpeer-review

  17. Published

    Multi-scale model for the structure of hybrid perovskites: Analysis of charge migration in disordered MAPbI3 structures

    Järvi, J., Li, J. & Rinke, P., 10 Oct 2018, In : New Journal of Physics. 20, 10, p. 1-19 103013.

    Research output: Contribution to journalArticleScientificpeer-review

  18. Published

    Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis

    Golze, D., Wilhelm, J., Van Setten, M. J. & Rinke, P., 11 Sep 2018, In : Journal of Chemical Theory and Computation. 14, 9, p. 4856-4869 14 p.

    Research output: Contribution to journalArticleScientificpeer-review

  19. Published

    Pentacene/TiO2 Anatase Hybrid Interface Study by Scanning Probe Microscopy and First Principles Calculations

    Todorović, M., Stetsovych, O., Moreno, C., Shimizu, T. K., Custance, O. & Pérez, R., 5 Sep 2018, In : ACS Applied Materials and Interfaces. 10, p. 34718–34726 40.

    Research output: Contribution to journalArticleScientificpeer-review

  20. Published

    Silver-Stabilized Guanine Duplex: Structural and Optical Properties

    Chen, X., Makkonen, E., Golze, D. & Lopez-Acevedo, O., 16 Aug 2018, In : Journal of Physical Chemistry Letters. 9, 16, p. 4789-4794 6 p.

    Research output: Contribution to journalArticleScientificpeer-review

  21. Published
  22. Published

    A book review of: The crisis of journalism reconsidered: Democratic Culture, Professional Codes, Digital Future

    Geurts, A., Aug 2018, In : Technological Forecasting and Social Change. 133, p. 287-288 2 p.

    Research output: Contribution to journalBook/Film/Article reviewScientificpeer-review

  23. Published

    Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects

    Li, J., Bouchard, M., Reiss, P., Aldakov, D., Pouget, S., Demadrille, R., Aumaitre, C., Frick, B., Djurado, D., Rossi, M. & 1 othersRinke, P., 19 Jul 2018, In : Journal of Physical Chemistry Letters. 9, 14, p. 3969-3977 9 p.

    Research output: Contribution to journalArticleScientificpeer-review

  24. Published

    Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes

    Li, J., Järvi, J. & Rinke, P., 3 Jul 2018, In : Physical Review B. 98, 4, p. 1-13 045201.

    Research output: Contribution to journalArticleScientificpeer-review

  25. Published

    All-electron, real-space perturbation theory for homogeneous electric fields: Theory, implementation, and application within DFT

    Shang, H., Raimbault, N., Rinke, P., Scheffler, M., Rossi, M. & Carbogno, C., 1 Jul 2018, In : New Journal of Physics. 20, 7, p. 1-22 073040.

    Research output: Contribution to journalArticleScientificpeer-review

  26. Published

    Theory of Excitation Transfer between Two-Dimensional Semiconductor and Molecular Layers

    Specht, J. F., Verdenhalven, E., Bieniek, B., Rinke, P., Knorr, A. & Richter, M., 18 Apr 2018, In : Physical Review Applied. 9, 4, p. 1-17 044025.

    Research output: Contribution to journalArticleScientificpeer-review

  27. Published

    First-principles supercell calculations of small polarons with proper account for long-range polarization effects

    Kokott, S., Levchenko, S. V., Rinke, P. & Scheffler, M., 1 Mar 2018, In : New Journal of Physics. 20, 3, p. 1-13 033023.

    Research output: Contribution to journalArticleScientificpeer-review

  28. Published

    A critical review of Alec Ross's, The Industries of the Future

    Geurts, A., 2018, In : Technological Forecasting and Social Change. 128, p. 311-313 3 p.

    Research output: Contribution to journalBook/Film/Article reviewScientificpeer-review

  29. Published

    Exploring emerging scientific fields: Big data-driven materials science

    Geurts, A., Henrickson, H., Granqvist, N. & Rinke, P., 2018, In : Arkhimedes. 2018, 2, p. 13-16

    Research output: Contribution to journalArticleProfessional

  30. Published

    Firm Responses to Disruptive Innovations

    Geurts, A., 2018, New Waves in Innovation Management Research (ISPIM Insights) . Tynnhammar, M. (ed.). Vol. 1.

    Research output: Chapter in Book/Report/Conference proceedingChapterScientificpeer-review

  31. 2017
  32. Published

    Self-consistent assessment of Englert-Schwinger model on atomic properties

    Lehtomäki, J. & Lopez-Acevedo, O., 21 Dec 2017, In : Journal of Chemical Physics. 147, 23, p. 1-10 234102.

    Research output: Contribution to journalArticleScientificpeer-review

  33. Published

    Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

    Dohn, A. O., Jónsson, E. O., Levi, G., Mortensen, J. J., Lopez-Acevedo, O., Thygesen, K. S., Jacobsen, K. W., Ulstrup, J., Henriksen, N. E., Møller, K. B. & 1 othersJónsson, H., 12 Dec 2017, In : Journal of Chemical Theory and Computation. 13, 12, p. 6010-6022 13 p.

    Research output: Contribution to journalArticleScientificpeer-review

  34. Published

    Doping dependence of the surface phase stability of polar O-terminated (000) ZnO

    Erker, S., Rinke, P., Moll, N. & Hofmann, O. T., 14 Aug 2017, In : New Journal of Physics. 19, 8, p. 1-13 083012.

    Research output: Contribution to journalArticleScientificpeer-review

  35. Published

    Band Bending Engineering at Organic/Inorganic Interfaces Using Organic Self-Assembled Monolayers

    Hofmann, O. T. & Rinke, P., 1 Jun 2017, In : Advanced Electronic Materials. 3, 6, p. 1-7 1600373.

    Research output: Contribution to journalArticleScientificpeer-review

  36. Published

    Special Issue: Materials Platform at Aalto University

    Rojas, O. J. & Rinke, P., 1 Jun 2017, In : Advanced Electronic Materials. 3, 6, p. 1-2 1700202.

    Research output: Contribution to journalEditorialScientific

  37. Published

    Special Issue: Materials Platform at Aalto University

    Rojas Gaona, O. & Rinke, P., Jun 2017, In : Advanced Electronic Materials. 3, 6

    Research output: Contribution to journalSpecial issueScientificpeer-review

  38. Published

    Charge-Transfer-Driven Nonplanar Adsorption of F4TCNQ Molecules on Epitaxial Graphene

    Kumar, A., Banerjee, K., Dvorak, M., Schulz, F., Harju, A., Rinke, P. & Liljeroth, P., 23 May 2017, In : ACS Nano. 11, 5, p. 4960-4968 9 p.

    Research output: Contribution to journalArticleScientificpeer-review

  39. Published

    From cations to clusters: Ag plus -mediated DNA base pairings and fluorescent silver clusters

    Swasey, S., Chen, X., Karpenko, A., Copp, S., Lopez-Acevedo, O. & Gwinn, E., 2 Apr 2017, In : Abstracts of papers of the American Chemical Society. 253, 2 p.

    Research output: Contribution to journalMeeting AbstractScientificpeer-review

  40. Published

    Global and local aspects of the surface potential landscape for energy level alignment at organic-ZnO interfaces

    Stähler, J. & Rinke, P., 1 Mar 2017, In : Chemical Physics. 485-486, p. 149-165 17 p.

    Research output: Contribution to journalArticleScientificpeer-review

  41. Published

    Excitation-dependent fluorescence from atomic/molecular layer deposited sodium-uracil thin films

    Pale, V., Giedraityte, Z., Chen, X., Lopez Acevedo, O., Tittonen, I. & Karppinen, M., 2017, In : Scientific Reports. 7, p. 1-7 7 p., 6982.

    Research output: Contribution to journalArticleScientificpeer-review

  42. Published

    Lattice dynamics calculations based on density-functional perturbation theory in real space

    Shang, H., Carbogno, C., Rinke, P. & Scheffler, M., 2017, In : Computer Physics Communications. 215, p. 26–46

    Research output: Contribution to journalArticleScientificpeer-review

  43. Published

    On the Monte Carlo Description of Hot Carrier Effects and Device Characteristics of III-N LEDs

    Kivisaari, P., Sadi, T., Li, J., Rinke, P. & Oksanen, J., 2017, In : Advanced Electronic Materials. 3, 6, p. 1-13 13 p., 1600494.

    Research output: Contribution to journalArticleScientificpeer-review

  44. Published
  45. Published

    Silver-Mediated Double Helix: Structural Parameters for a Robust DNA Building Block

    Chen, X., Karpenko, A. & Lopez-Acevedo, O., 2017, In : ACS Omega. 2, 10, p. 7343-7348 6 p.

    Research output: Contribution to journalArticleScientificpeer-review

  46. 2016
  47. Published

    Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations

    Caro, M. A., Laurila, T. & Lopez-Acevedo, O., 28 Dec 2016, In : Journal of Chemical Physics. 145, 24, 244504.

    Research output: Contribution to journalArticleScientificpeer-review

  48. Published

    Three-Dimensional Uracil Network with Sodium as a Linker

    Giedraityte, Z., Lopez-Acevedo, O., Espinosa Leal, L. A., Pale, V., Sainio, J., Tripathi, T. S. & Karppinen, M., 24 Nov 2016, In : Journal of Physical Chemistry C. 120, 46, p. 26342-26349 8 p.

    Research output: Contribution to journalArticleScientificpeer-review

  49. Published

    Benchmark of GW Approaches for the GW100 Test Set

    Caruso, F., Dauth, M., Van Setten, M. J. & Rinke, P., 11 Oct 2016, In : Journal of Chemical Theory and Computation. 12, 10, p. 5076-5087 12 p.

    Research output: Contribution to journalArticleScientificpeer-review

  50. Published

    Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation

    Zhang, I. Y., Rinke, P., Perdew, J. P. & Scheffler, M., 21 Sep 2016, In : Physical Review Letters. 117, 13, p. 1-5 133002.

    Research output: Contribution to journalArticleScientificpeer-review

  51. Published

    Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation

    Atalla, V., Zhang, I. Y., Hofmann, O. T., Ren, X., Rinke, P. & Scheffler, M., 19 Jul 2016, In : Physical Review B. 94, 3, p. 1-17 035140.

    Research output: Contribution to journalArticleScientificpeer-review

  52. Published

    Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction

    Li, J. & Rinke, P., 1 Jul 2016, In : Physical Review B. 94, 4, p. 1-12 045201.

    Research output: Contribution to journalArticleScientificpeer-review

  53. Published

    Wave-function inspired density functional applied to the H2/H2 + challenge

    Zhang, I. Y., Rinke, P. & Scheffler, M., 1 Jul 2016, In : New Journal of Physics. 18, 7, p. 1-16 073026.

    Research output: Contribution to journalArticleScientificpeer-review

  54. Published

    Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept

    Chibani, W., Ren, X., Scheffler, M. & Rinke, P., 6 Apr 2016, In : Physical Review B. 93, 16, p. 1-15 165106.

    Research output: Contribution to journalArticleScientificpeer-review

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