Patrick Rinke, Associate Professor at Aalto University

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Patrick Rinke

Photo taken by Ulf Hanke, Neue Westfälische Zeitung, Bad Oeynhausen, Germany.

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Patrick Rinke

Associate Professor,

Department of Applied Physics (web site), Computational Electronic Structure Theory

Associate Professor, Laskennallinen materiaalifysiikka, erityisesti menetelmäkehitys

Science (web site), Department of Applied Physics (web site)

Associate Professor, Laskennallinen materiaalifysiikka, erityisesti menetelmäkehitys

Science (web site), Department of Applied Physics (web site)

COMP Group Leader Professor,

Department of Applied Physics (web site), Centre of Excellence in Computational Nanoscience

Professor,

Department of Applied Physics (web site), Centre for Quantum Engineering

Essentials Contact Publications

In the Department of Applied Physics at Aalto, I lead the Computational Electronic Structure Theory (CEST) group. My group and I are developing advanced quantum mechanical methods and apply them to pertinent problems in material science, surface science, physics, chemistry and the nano sciences. Quantum mechanics gives us access to the behavior of atoms and electrons and allows us to gain an atomistic view of matter. Examples are the atomic structure of surfaces or hybrid organic-inorganic interfaces. Perturbing the atoms and electrons, as done in spectroscopies, reveals more information about matter. We use theoretical spectroscopy to probe the properties of molecules, molecules on surfaces, nanostructures, semiconductors including d- and f-electron oxides and materials for photovoltaic applications.

Background

Born in Germany in 1975, I studied physics in Heidelberg, Germany, before moving to England. I graduated from the University of York in England in 2003 with a Ph.D. in theoretical physics. Subsequently, I became a post-doctoral scholar and then a group leader at the Fritz Haber Institute (FHI) of the Max Planck Society in Berlin, Germany. From 2007 to 2009, I was a post-doctoral scholar at the Materials Department at the University of California Santa Barbara (UCSB).

Keywords

Theoretical physics

material science

Computational science

Peer-reviewed scientific articles

Journal article-refereed, Original research

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

Kokott, Sebastian; Levchenko, Sergey V.; Rinke, Patrick; Scheffler, Matthias

2018 in NEW JOURNAL OF PHYSICS (IOP PUBLISHING LTD)

ISSN: 1367-2630

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

Erker, Simon; Rinke, Patrick; Moll, Nikolaj; Hofmann, Oliver T.

2017 in NEW JOURNAL OF PHYSICS (IOP PUBLISHING LTD)

ISSN: 1367-2630

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

Hofmann, Oliver T.; Rinke, Patrick

2017 in Advanced Electronic Materials (Wiley)

ISSN: 2199-160X

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

Kivisaari, Pyry; Sadi, Toufik; Li, Jingrui; Rinke, Patrick; Oksanen, Jani

2017 in Advanced Electronic Materials (Wiley)

ISSN: 2199-160X

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

Kumar, Avijit; Banerjee, Kaustuv; Dvorak, Marc; Schulz, Fabian; Harju, Ari; Rinke, Patrick; Liljeroth, Peter

2017 in ACS NANO (American Chemical Society ACS)

ISSN: 1936-0851

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

Shang, Honghui; Carbogno, Christian; Rinke, Patrick; Scheffler, Matthias

2017 in COMPUTER PHYSICS COMMUNICATIONS (Elsevier Science B.V.)

ISSN: 0010-4655

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

Stähler, Julia; Rinke, Patrick

2017 in CHEMICAL PHYSICS (Elsevier Science B.V.)

ISSN: 0301-0104

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

Atalla, Viktor; Zhang, Igor Ying; Hofmann, Oliver T.; Ren, Xinguo; Rinke, Patrick; Scheffler, Matthias

2016 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

Benchmark of GW Approaches for the GW100 Test Set

Caruso, Fabio; Dauth, Matthias; Van Setten, Michiel J.; Rinke, Patrick

2016 in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (AMER CHEMICAL SOC)

ISSN: 1549-9618

Density functional theory study of the α-γ phase transition in cerium Role of electron correlation and f -orbital localization

Casadei, Marco; Ren, Xinguo; Rinke, Patrick; Rubio, Angel; Scheffler, Matthias

2016 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

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

Chibani, Wael; Ren, Xinguo; Scheffler, Matthias; Rinke, Patrick

2016 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

Piecewise linearity in the GW approximation for accurate quasiparticle energy predictions

Dauth, Matthias; Caruso, Fabio; Kümmel, Stephan; Rinke, Patrick

2016 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II Non-Empirically Tuned Long-Range Corrected Hybrid Functionals

Gallandi, Lukas; Marom, Noa; Rinke, Patrick; Körzdörfer, Thomas

2016 in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (AMER CHEMICAL SOC)

ISSN: 1549-9618

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III A Benchmark of GW Methods

Knight, Joseph W.; Wang, Xiaopeng; Gallandi, Lukas; Dolgounitcheva, Olga; Ren, Xinguo; Ortiz, J. Vincent; Rinke, Patrick; Körzdörfer, Thomas; Marom, Noa

2016 in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (AMER CHEMICAL SOC)

ISSN: 1549-9618

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

Li, Jingrui; Rinke, Patrick

2016 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

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

Zhang, Igor Ying; Rinke, Patrick; Perdew, John P.; Scheffler, Matthias

2016 in PHYSICAL REVIEW LETTERS (AMERICAN PHYSICAL SOC)

ISSN: 0031-9007

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

Zhang, Igor Ying; Rinke, Patrick; Scheffler, Matthias

2016 in NEW JOURNAL OF PHYSICS (IOP PUBLISHING LTD)

ISSN: 1367-2630

Influence of hydrogen on the structure and stability of ultra-thin ZnO on metal substrates

Bieniek, B.; Hofmann, O.; Rinke, P.

2015 in APPLIED PHYSICS LETTERS (AMER INST PHYSICS)

ISSN: 0003-6951

Local aspects of hydrogen-induced metallization of the ZnO(10-10) surface

Deinert, J. C.; Hofmann, O. T.; Meyer, M.; Rinke, P.; Stähler, J.

2015 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation

Hellgren, M.; Caruso, F.; Rohr, D.R.; Ren, X.; Rubio, A.; Scheffler, M.; Rinke, P.

2015 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

Correction to Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE

Hofmann, O.T.; Rinke, P.; Scheffler, M.; Heimel, G.

2015 in ACS NANO (American Chemical Society ACS)

ISSN: 1936-0851

Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE

Hofmann, O.T.; Rinke, P.; Scheffler, M.; Heimel, G.

2015 in ACS NANO (American Chemical Society ACS)

ISSN: 1936-0851

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory,

Ihrig, A.C.; Wieferink, J.; Zhang, I.Y.; Ropo, M.; Ren, X.; Rinke, P.; Scheffler, M.; Blum, V.

2015 in NEW JOURNAL OF PHYSICS (IOP PUBLISHING LTD)

ISSN: 1367-2630

First-principles calculations of indirect Auger recombination in nitride semiconductors

Kioupakis, E.; Steiauf, D.; Rinke, P.; Delaney, K.T.; Van de Walle, C.G.

2015 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

Levchenko, S.V.; Ren, X.; Wieferink, J.; Johanni, R.; Rinke, P.; Blum, V.; Scheffler, M.

2015 in MICROFLUIDICS AND NANOFLUIDICS (Springer Verlag)

ISSN: 1613-4982

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

Nemec, L.; Lazarevic, F.; Rinke, P.; Scheffler, M.; Blum, V.

2015 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach

Pinheiro, M.; Caldas, M.J.; Rinke, P.; Blum, V.; Scheffler, M.

2015 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

Beyond the GW approximation: A second-order screened exchange correction

Ren, X.; Marom, N.; Caruso, F.; Scheffler, M.; Rinke, Patrick

2015 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 2469-9950

GW100: Benchmarking G0W0 for Molecular Systems

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.; Rinke, Patrick

2015 in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (AMER CHEMICAL SOC)

ISSN: 1549-9618

Corrigendum: Evidence for photogenerated intermediate hole polarons in ZnO

Sezen, H.; Shang, H.; Bebensee, F.; Yang, C.; Buchholz, M.; Nefedov, A.; Heissler, S.; Carbogno, C.; Scheffler, M.; Rinke, P.; Woll, C.

2015 in NATURE COMMUNICATIONS (NATURE PUBLISHING GROUP)

ISSN: 2041-1723

Evidence for photogenerated intermediate hole polarons in ZnO

Sezen, H.; Shang, H.; Bebensee, F.; Yang, C.; Buchholz, M.; Nefedov, A.; Heissler, S.; Carbogno, C.; Scheffler, M.; Rinke, P.; Wöll, C.

2015 in NATURE COMMUNICATIONS (NATURE PUBLISHING GROUP)

ISSN: 2041-1723

Approaching Truly Freestanding Graphene: The Structure of Hydrogen-Intercalated Graphene on 6H-SiC(0001)

Sforzini, J.; Nemec, L.; Denig, T.; Stadtmüller, B.; Lee, T.-L.; Kumpf, C.; Soubatch, S.; Starke, U.; Rinke, Patrick; Blum, V.; Bocquet, F.C.; Tautz, F.S.

2015 in PHYSICAL REVIEW LETTERS (AMERICAN PHYSICAL SOC)

ISSN: 0031-9007

Multiscale approach to the electronic structure of doped semiconductor surfaces

Sinai, O.; Hofmann, O.T.; Rinke, Patrick; Scheffler, M.; Heimel, G.; Kronik, L.

2015 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

Havu, Paula; Blum, Volker; Havu, Ville; Rinke, Patrick; Scheffler, Matthias

2010 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

Conference proceedings

Bipolar Monte Carlo simulation of hot carriers in III-N LEDs

Kivisaari, Pyry; Sadi, Toufik; Li, Jingrui; Georgiev, Vihar; Oksanen, Jani; Rinke, Patrick; Tulkki, Jukka

2015

ISBN: 978-1-4799-8379-7

Bipolar Monte Carlo simulation of hot carriers in III-N LEDs

Kivisaari, Pyry; Sadi, Toufik; Li, Jingrui; Georgiev, Vihar; Oksanen, Jani; Rinke, Patrick; Tulkki, Jukka

2015 in International Conference on Simulation of Semiconductor Processes and Devices (Institute of Electrical and Electronics Engineers Inc.)

ISBN: 9781467378581

ISSN: 1946-1569

Non-refereed scientific articles

Unrefereed journal articles

Special Issue Materials Platform at Aalto University

Rojas, Orlando J.; Rinke, Patrick

2017 in Advanced Electronic Materials (Wiley)

ISSN: 2199-160X

Scientific books (monographs)

Book (editor)

Special Issue Materials Platform at Aalto University

Rojas Gaona, Orlando; Rinke, Patrick

2017 in Advanced Electronic Materials (Wiley)

ISSN: 2199-160X

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About Aalto People

Patrick Rinke

Patrick Rinke

Background

Keywords

Email

Work phone

Visiting address

Postal address

Curriculum vitae

Peer-reviewed scientific articles

Journal article-refereed, Original research

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

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

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

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

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

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

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

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

Benchmark of GW Approaches for the GW100 Test Set

Density functional theory study of the α-γ phase transition in cerium Role of electron correlation and f -orbital localization

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

Piecewise linearity in the GW approximation for accurate quasiparticle energy predictions

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II Non-Empirically Tuned Long-Range Corrected Hybrid Functionals

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III A Benchmark of GW Methods

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

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

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

Influence of hydrogen on the structure and stability of ultra-thin ZnO on metal substrates

Local aspects of hydrogen-induced metallization of the ZnO(10-10) surface

Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation

Correction to Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE

Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory,

First-principles calculations of indirect Auger recombination in nitride semiconductors

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

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

Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach

Beyond the GW approximation: A second-order screened exchange correction

GW100: Benchmarking G0W0 for Molecular Systems

Corrigendum: Evidence for photogenerated intermediate hole polarons in ZnO

Evidence for photogenerated intermediate hole polarons in ZnO

Approaching Truly Freestanding Graphene: The Structure of Hydrogen-Intercalated Graphene on 6H-SiC(0001)

Multiscale approach to the electronic structure of doped semiconductor surfaces

Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

Conference proceedings

Bipolar Monte Carlo simulation of hot carriers in III-N LEDs

Bipolar Monte Carlo simulation of hot carriers in III-N LEDs

Non-refereed scientific articles

Unrefereed journal articles

Special Issue Materials Platform at Aalto University

Scientific books (monographs)

Book (editor)

Special Issue Materials Platform at Aalto University

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

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