List of works - Patrick Rinke

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

scientific article published on 5 January 2016

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

scientific article published on 5 January 2016

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

All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies

scientific article published on 09 February 2022

Approaching truly freestanding graphene: the structure of hydrogen-intercalated graphene on 6H-SiC(0001). ⬇️

scientific article published on 10 March 2015

Assessing the G0W0Γ0(1) Approach: Beyond G0W0 with Hedin’s Full Second-Order Self-Energy Contribution

scientific article published on 28 July 2021

Assessment of correlation energies based on the random-phase approximation

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

scientific article published on 18 February 2020

Auger recombination rates in nitrides from first principles

article by Kris T. Delaney et al published 11 May 2009 in Applied Physics Letters

Band parameters and strain effects in ZnO and group-III nitrides

Benchmark of GW Approaches for the GW100 Test Set.

scientific article

Benchmark ofGWmethods for azabenzenes

scholarly article in Physical Review B, vol. 86 no. 24, December 2012

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

scientific article published on 12 April 2011

Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory

scientific article published on 3 April 2013

Charged Oxygen Defects inSiO2: Going beyond Local and Semilocal Approximations to Density Functional Theory

scientific article published on 19 February 2010

Chemical diversity in molecular orbital energy predictions with kernel ridge regression

scientific article published on 01 May 2019

CombiningGWcalculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors

Comment on “Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency”

scientific article published in Physical Review Letters

Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films.

scientific article published on 31 July 2009

Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor

scholarly article in Physical Review B, vol. 87 no. 15, April 2013

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

scientific article published on 30 July 2015

Dangling-bond defects and hydrogen passivation in germanium

scholarly article by J. R. Weber et al published October 2007 in Applied Physics Letters

Data-Driven Materials Science: Status, Challenges, and Perspectives

scientific article published on 01 September 2019

Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra

scientific article published on 29 January 2019

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

scientific article published in Physical Review Letters

Density functional theory study of theα−γphase transition in cerium: Role of electron correlation andf-orbital localization

scholarly article by Marco Casadei et al published 29 February 2016 in Physical Review B

Density-Functional Theory forf-Electron Systems: Theα−γPhase Transition in Cerium

scientific article published in Physical Review Letters

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

scientific article published on 19 October 2020

Determination of Internal Loss in Nitride Lasers from First Principles

article published in 2010

Dielectric anisotropy in the GW space–time method

Effects of strain on the band structure of group-III nitrides

scholarly article in Physical Review B, vol. 90 no. 12, September 2014

Efficient Amino Acid Conformer Search with Bayesian Optimization

scientific article published on 13 February 2021

Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications

Enhanced Optical Absorption Due to Symmetry Breaking in TiO2(1–x)S2x Alloys

Erratum: Corrigendum: Evidence for photogenerated intermediate hole polarons in ZnO

article

Erratum: “Auger recombination rates in nitrides from first principles” [Appl. Phys. Lett. 94, 191109 (2009)]

scholarly article published in Applied Physics Letters

Evidence for photogenerated intermediate hole polarons in ZnO.

scientific article published on 22 April 2015

First-Principles Optical Spectra forFCenters in MgO

scientific article published in Physical Review Letters

First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory ⬇️

scholarly article in Physical Review B, vol. 90 no. 8, August 2014

Free-carrier absorption in nitrides from first principles

article by Emmanouil Kioupakis et al published 2 June 2010 in Physical Review B

GW100: Benchmarking G0W0 for Molecular Systems

scientific article

Hybrid functional studies of the oxygen vacancy inTiO2

scholarly article in Physical Review B, vol. 81 no. 8, February 2010

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

article published in 2015

Improved One-Shot Total Energies from the Linearized GW Density Matrix

scientific article published on 11 March 2021

Indirect Auger recombination as a cause of efficiency droop in nitride light-emitting diodes

article by Emmanouil Kioupakis et al published 18 April 2011 in Applied Physics Letters

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

scientific article published on 30 April 2015

Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010).

scientific article published in November 2013

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

scholarly article in Physical Review B, vol. 82 no. 16, October 2010

Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GWapproach ⬇️

scholarly article in Physical Review B, vol. 92 no. 19, November 2015

Localized and itinerant states in lanthanide oxides united by GW @ LDA+U.

scientific article published on 24 March 2009

Molecular Conformer Search with Low-Energy Latent Space

scientific article published on 13 June 2022

New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

scientific article published on 09 February 2012

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

Optimizing optical absorption of TiO2 by alloying with TiS2

Relativistic correction scheme for core-level binding energies from GW

scientific article published on 01 September 2020

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

Role of strain in polarization switching in semipolar InGaN/GaN quantum wells

Screening in two dimensions:GWcalculations for surfaces and thin films using the repeated-slab approach

scholarly article in Physical Review B, vol. 77 no. 23, June 2008

Self-consistentGW: All-electron implementation with localized basis functions

scholarly article in Physical Review B, vol. 88 no. 7, August 2013

Space-charge transfer in hybrid inorganic-organic systems.

scientific article published on 27 November 2013

Static correlation and electron localization in molecular dimers from the self-consistent RPA andGWapproximation ⬇️

scholarly article in Physical Review B, vol. 91 no. 16, April 2015

Strain effects and band parameters in MgO, ZnO, and CdO

Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN

Thermodynamic equilibrium conditions of graphene films on SiC.

scientific article published on 6 August 2013

Tin dioxide from first principles: Quasiparticle electronic states and optical properties

article by A. Schleife et al published 18 January 2011 in Physical Review B

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

scientific article published on 21 September 2016

Ultrathin oxides: bulk-oxide-like model surfaces or unique films?

scientific article published on 21 August 2007

Unified description of ground and excited states of finite systems: The self-consistentGWapproach

scholarly article in Physical Review B, vol. 86 no. 8, August 2012

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 ⬇️

scholarly article in Physical Review B, vol. 91 no. 16, April 2015

List of works by Patrick Rinke

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.

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

All-Electron BSE@<i>GW</i> Method for <i>K</i>-Edge Core Electron Excitation Energies

Approaching truly freestanding graphene: the structure of hydrogen-intercalated graphene on 6H-SiC(0001). ⬇️

Assessing the <i>G</i><sub>0</sub><i>W</i><sub>0</sub>Γ<sub>0</sub><sup>(1)</sup> Approach: Beyond <i>G</i><sub>0</sub><i>W</i><sub>0</sub> with Hedin’s Full Second-Order Self-Energy Contribution

Assessment of correlation energies based on the random-phase approximation

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

Auger recombination rates in nitrides from first principles

Band parameters and strain effects in ZnO and group-III nitrides

Benchmark of GW Approaches for the GW100 Test Set.

Benchmark ofGWmethods for azabenzenes

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory

Charged Oxygen Defects inSiO2: Going beyond Local and Semilocal Approximations to Density Functional Theory

Chemical diversity in molecular orbital energy predictions with kernel ridge regression

CombiningGWcalculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors

Comment on “Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency”

Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films.

Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor

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

Dangling-bond defects and hydrogen passivation in germanium

Data-Driven Materials Science: Status, Challenges, and Perspectives

Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

Density functional theory study of theα−γphase transition in cerium: Role of electron correlation andf-orbital localization

Density-Functional Theory forf-Electron Systems: Theα−γPhase Transition in Cerium

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

Determination of Internal Loss in Nitride Lasers from First Principles

Dielectric anisotropy in the GW space–time method

Effects of strain on the band structure of group-III nitrides

Efficient Amino Acid Conformer Search with Bayesian Optimization

Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications

Enhanced Optical Absorption Due to Symmetry Breaking in TiO2(1–x)S2x Alloys

Erratum: Corrigendum: Evidence for photogenerated intermediate hole polarons in ZnO

Erratum: “Auger recombination rates in nitrides from first principles” [Appl. Phys. Lett. 94, 191109 (2009)]

Evidence for photogenerated intermediate hole polarons in ZnO.

First-Principles Optical Spectra forFCenters in MgO

First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory ⬇️

Free-carrier absorption in nitrides from first principles

GW100: Benchmarking G0W0 for Molecular Systems

Hybrid functional studies of the oxygen vacancy inTiO2

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

Improved One-Shot Total Energies from the Linearized GW Density Matrix

Indirect Auger recombination as a cause of efficiency droop in nitride light-emitting diodes

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

Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010).

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

Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GWapproach ⬇️

Localized and itinerant states in lanthanide oxides united by GW @ LDA+U.

Molecular Conformer Search with Low-Energy Latent Space

New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

Optimizing optical absorption of TiO2 by alloying with TiS2

Relativistic correction scheme for core-level binding energies from GW

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

Role of strain in polarization switching in semipolar InGaN/GaN quantum wells

Screening in two dimensions:GWcalculations for surfaces and thin films using the repeated-slab approach

Self-consistentGW: All-electron implementation with localized basis functions

Space-charge transfer in hybrid inorganic-organic systems.

Static correlation and electron localization in molecular dimers from the self-consistent RPA andGWapproximation ⬇️

Strain effects and band parameters in MgO, ZnO, and CdO

Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN

Thermodynamic equilibrium conditions of graphene films on SiC.

Tin dioxide from first principles: Quasiparticle electronic states and optical properties

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

Ultrathin oxides: bulk-oxide-like model surfaces or unique films?

Unified description of ground and excited states of finite systems: The self-consistentGWapproach

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 ⬇️