A
Alexandre Tkatchenko
Researcher at University of Luxembourg
Publications - 298
Citations - 36119
Alexandre Tkatchenko is an academic researcher from University of Luxembourg. The author has contributed to research in topics: van der Waals force & Density functional theory. The author has an hindex of 77, co-authored 271 publications receiving 26863 citations. Previous affiliations of Alexandre Tkatchenko include Max Planck Society & Rafael Advanced Defense Systems.
Papers
More filters
Journal ArticleDOI
Resolution-of-identity approach to Hartree?Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
Xinguo Ren,Patrick Rinke,Volker Blum,Jürgen Wieferink,Alexandre Tkatchenko,Andrea Sanfilippo,Karsten Reuter,Matthias Scheffler +7 more
TL;DR: In this article, the authors present a common framework for methods beyond semilocal density-functional theory (DFT), including Hartree-Fock (HF), hybrid density functionals, random-phase approximation (RPA), second-order Moller-Plesset perturbation theory (MP2), and the GW method.
Journal ArticleDOI
SchNet - a deep learning architecture for molecules and materials
Kristof T. Schütt,Huziel E. Sauceda,Pieter-Jan Kindermans,Alexandre Tkatchenko,Klaus-Robert Müller +4 more
TL;DR: SchNet as discussed by the authors is a deep learning architecture specifically designed to model atomistic systems by making use of continuous-filter convolutional layers, which can accurately predict a range of properties across chemical space for molecules and materials.
Journal ArticleDOI
Long-range correlation energy calculated from coupled atomic response functions.
TL;DR: This work builds upon the previously developed many-body dispersion framework and proposes an effective range-separation of the coupling between the atomic response functions that extends the already broad applicability of the MBD method to non-metallic materials with highly anisotropic responses, such as layered nanostructures.
Journal ArticleDOI
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Benjamin Hourahine,Bálint Aradi,Volker Blum,Franco P. Bonafé,A. Buccheri,Cristopher Camacho,C. Cevallos,M. Y. Deshaye,Traian Dumitrica,Adriel Dominguez,Sebastian Ehlert,Marcus Elstner,T. van der Heide,Jan Hermann,Stephan Irle,Julian J. Kranz,Christof Köhler,Tim Kowalczyk,Tomáš Kubař,I. S. Lee,Vitalij Lutsker,Reinhard J. Maurer,Seung Kyu Min,Izaac Mitchell,Christian F. A. Negre,Thomas A. Niehaus,Anders M. N. Niklasson,Alister J. Page,Alessandro Pecchia,G. Penazzi,M. P. Persson,Jan Řezáč,Cristián G. Sánchez,Michael Sternberg,Martin Stöhr,F. Stuckenberg,Alexandre Tkatchenko,Victor Yu,Thomas Frauenheim +38 more
TL;DR: An overview of the recently developed capabilities of the DFTB+ code is given, demonstrating with a few use case examples, and the strengths and weaknesses of the various features are discussed, to discuss on-going developments and possible future perspectives.
Journal ArticleDOI
Machine Learning of Molecular Electronic Properties in Chemical Compound Space
Grégoire Montavon,Matthias Rupp,Vivekanand V. Gobre,Álvaro Vázquez-Mayagoitia,Katja Hansen,Alexandre Tkatchenko,Alexandre Tkatchenko,Klaus-Robert Müller,Klaus-Robert Müller,O. Anatole von Lilienfeld +9 more
TL;DR: In this article, a deep multi-task artificial neural network is used to predict multiple electronic ground and excited-state properties, such as atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies.