Patrick Rinke

发表

Projective Preferential Bayesian Optimization pdf

Samuel Kaski, Petrus Mikkola, Milica Todorovic, 2020, ICML.

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

Sergey V. Levchenko, Matthias Scheffler, Patrick Rinke, 2015, Comput. Phys. Commun..

Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization

Patrick Rinke, Annika Stuke, Milica Todorovi'c, 2020, Mach. Learn. Sci. Technol..

DScribe: Library of Descriptors for Machine Learning in Materials Science pdf

Filippo Federici Canova, Adam S. Foster, Patrick Rinke, 2019, Comput. Phys. Commun..

Bayesian inference of atomistic structure in functional materials

Jukka Corander, Patrick Rinke, Milica Todorović, 2017, npj Computational Materials.

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

Adam S. Foster, Patrick Rinke, Lauri Himanen, 2018, npj Computational Materials.

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

Matthias Scheffler, Patrick Rinke, Christian Carbogno, 2016, Comput. Phys. Commun..

Dielectric anisotropy in the GW space-time method

Matthias Scheffler, Patrick Rinke, Christoph Freysoldt, 2007, Comput. Phys. Commun..

Make your BOSS do the work : optimising technologies with artificial intelligence

Patrick Rinke, Milica Todorović, 2018 .

Lignin Biorefinery Optimization Through Machine Learning

Patrick Rinke, Milica Todorović, Dmitry Tarasov, 2021 .

Theory of excitation transfer between two-dimensional semiconductor and molecular layers

Judith F. Specht, Eike Verdenhalven, Andreas Knorr, 2017, 1711.08955.

Exploring the random phase approximation: Application to CO adsorbed on Cu(111)

Matthias Scheffler, Patrick Rinke, Xinguo Ren, 2009 .

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

Dorothea Golze, Patrick Rinke, P. Rinke, 2018, Journal of chemical theory and computation.

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

Matthias Scheffler, Patrick Rinke, Christoph Freysoldt, 2005, cond-mat/0502404.

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

Patrick Rinke, Noa Marom, P. Rinke, 2016, Journal of chemical theory and computation.

Resolution-of-identity approach to Hartree – Fock

Alexandre Tkatchenko, Patrick Rinke, Andrea Sanfilippo, 2012 .

Image states in metal clusters

Patrick Rinke, P. Garcia-Gonzalez, R. W. Godby, 2004, cond-mat/0412138.

Accurate Absolute and Relative Core-Level Binding Energies from GW

Dorothea Golze, Patrick Rinke, Levi Keller, 2020, The journal of physical chemistry letters.

Benchmark of GW Approaches for the GW100 Test Set.

Patrick Rinke, Matthias Dauth, F. Caruso, 2016, Journal of chemical theory and computation.

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

Matthias Scheffler, Patrick Rinke, Oliver T. Hofmann, 2016 .

Self-consistent GW: an all-electron implementation with localized basis functions

Angel Rubio, Matthias Scheffler, Patrick Rinke, 2013, 1304.4039.

Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

Matthias Scheffler, Patrick Rinke, Viktor Atalla, 2013 .

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

Matthias Scheffler, Patrick Rinke, Ville Havu, 2010, 1004.3948.

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

Matthias Scheffler, Patrick Rinke, Sebastian Kokott, 2017, 1710.03722.

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

Mariana Rossi, Matthias Scheffler, Patrick Rinke, 2018, New Journal of Physics.

Assessment of correlation energies based on the random-phase approximation

Georg Kresse, Gustavo E. Scuseria, Matthias Scheffler, 2011, 1111.0173.

Thermodynamic equilibrium conditions of graphene films on SiC.

Matthias Scheffler, Patrick Rinke, Volker Blum, 2013, Physical review letters.

Unified description of ground and excited states of finite systems: The self-consistent GW approach

Angel Rubio, Matthias Scheffler, Patrick Rinke, 2012, 1202.3547.

First-principles optical spectra for F centers in MgO.

Friedhelm Bechstedt, Matthias Scheffler, Patrick Rinke, 2012, Physical review letters.

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

Raphael Schlesinger, Fritz Henneberger, Johannes Frisch, 2013 .

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

Matthias Scheffler, Patrick Rinke, Xinguo Ren, 2013 .

Random-phase approximation and its applications in computational chemistry and materials science

Matthias Scheffler, Patrick Rinke, Xinguo Ren, 2012, Journal of Materials Science.

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

Matthias Scheffler, Patrick Rinke, Xinguo Ren, 2015 .

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

Matthias Scheffler, Patrick Rinke, Xinguo Ren, 2015, 1506.03680.

Defect formation energies without the band-gap problem: combining density-functional theory and the GW approach for the silicon self-interstitial.

Matthias Scheffler, Patrick Rinke, Anderson Janotti, 2008, Physical review letters.

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

Matthias Scheffler, Patrick Rinke, Oliver T. Hofmann, 2015, ACS nano.

Electronic properties of lanthanide oxides from the GW perspective

Matthias Scheffler, Hong Jiang, Patrick Rinke, 2012 .

Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmarks

Gustavo E. Scuseria, Matthias Scheffler, Patrick Rinke, 2012, 1212.3674.

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

Patrick Rinke, J. V. Ortiz, Xinguo Ren, 2016, Journal of chemical theory and computation.

Benchmark of GW methods for azabenzenes

Angel Rubio, James R. Chelikowsky, Matthias Scheffler, 2012 .

Determination of Internal Loss in Nitride Lasers from First Principles

Patrick Rinke, Chris G. Van de Walle, P. Rinke, 2010 .

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

Dorothea Golze, Patrick Rinke, P. Rinke, 2019, Front. Chem..

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

Alexandre Tkatchenko, Matthias Scheffler, Patrick Rinke, 2010, Physical review letters.

Hybrid functional studies of the oxygen vacancy in TiO 2

Georg Kresse, Patrick Rinke, Joel B. Varley, 2010 .

Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory

Dieter Bimberg, Matthias Scheffler, Patrick Rinke, 2006 .

Efficient Cysteine Conformer Search with Bayesian Optimization

Milica Todorovic, Patrick Rinke, P. Rinke, 2020, 2006.15006.

Density-functional theory for f-electron systems: the α-γ phase transition in cerium.

Angel Rubio, Matthias Scheffler, Patrick Rinke, 2012, Physical review letters.

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

Angel Rubio, Matthias Scheffler, Patrick Rinke, 2012, Physical review letters.

Space-charge transfer in hybrid inorganic-organic systems.

Raphael Schlesinger, Fritz Henneberger, Johannes Frisch, 2013, Physical review letters.

Optimizing optical absorption of TiO2 by alloying with TiS2

Patrick Rinke, Anderson Janotti, Naoto Umezawa, 2008 .