Publications

ZORA Publication List

Publications

• Journal Article

  • 2024

    • Bussy, Augustin; Hutter, Jürg (2024). Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets. Journal of Chemical Physics, 160(6):064116.
    • Stein, Frederick; Hutter, Jürg (2024). Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene. Journal of Chemical Physics, 160(2):024120.

  • 2023

    • Remm, Sille; De Vecchis, Dario; Schöppe, Jendrik; Hutter, Cedric A J; Gonda, Imre; Hohl, Michael; Newstead, Simon; Schäfer, Lars V; Seeger, Markus A (2023). Structural basis for triacylglyceride extraction from mycobacterial inner membrane by MFS transporter Rv1410. Nature Communications, 14(1):6449.
    • Zeng, Zezhu; Wodaczek, Felix; Liu, Keyang; Stein, Frederick; Hutter, Jürg; Chen, Ji; Cheng, Bingqing (2023). Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. Nature Communications, 14(1):6131.
    • Bussy, Augustin; Schütt, Ole; Hutter, Jürg (2023). Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation. Journal of Chemical Physics, 158(16):164109.
    • Satoh, Hiroko; Hafner, Jasmin; Hutter, Jürg; Fenner, Kathrin (2023). Can AI Help Improve Water Quality? Towards the Prediction of Degradation of Micropollutants in Wastewater. Chimia, 77(1/2):48.
    • Belleflamme, Fabian; Hehn, Anna-Sophia; Iannuzzi, Marcella; Hutter, Jürg (2023). A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory. Journal of Chemical Physics, 158(5):054111.
    • Belleflamme, Fabian; Hutter, Jürg (2023). Radicals in aqueous solution: assessment of density-corrected SCAN functional. Physical Chemistry Chemical Physics (PCCP), 25(31):20817-20836.

  • 2022

    • Hehn, Anna-Sophia; Sertcan, Beliz; Belleflamme, Fabian; Chulkov, Sergey K; Watkins, Matthew B; Hutter, Jürg (2022). Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods. Journal of Chemical Theory and Computation, 18(7):4186-4202.
    • Schade, Robert; Kenter, Tobias; Elgabarty, Hossam; Lass, Michael; Schütt, Ole; Lazzaro, Alfio; Pabst, Hans; Mohr, Stephan; Hutter, Jürg; Kühne, Thomas D; Plessl, Christian (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111:102920.
    • Stein, Frederick; Hutter, Jürg (2022). Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration. Journal of Chemical Physics, 156(7):074107.

  • 2021

    • Bussy, Augustin; Hutter, Jürg (2021). First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states. Journal of Chemical Physics, 155(3):034108.
    • Bussy, Augustin; Hutter, Jürg (2021). Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems. Physical Chemistry Chemical Physics (PCCP), 23(8):4736-4746.

  • 2020

    • Stein, Frederick; Hutter, Jürg; Rybkin, Vladimir V (2020). Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation. Molecules, 25(21):5174.
    • Zhang, Chao; Sayer, Thomas; Hutter, Jürg; Sprik, Michiel (2020). Modelling electrochemical systems with finite field molecular dynamics. JPhys Energy, 2(3):032005.
    • Kühne, Thomas D; Iannuzzi, Marcella; Del Ben, Mauro; Rybkin, Vladimir V; Seewald, Patrick; Stein, Frederick; Laino, Teodoro; Khaliullin, Rustam Z; Schütt, Ole; Schiffmann, Florian; Golze, Dorothea; Wilhelm, Jan; Chulkov, Sergey; Bani-Hashemian, Mohammad Hossein; Weber, Valéry; Borštnik, Urban; Taillefumier, Mathieu; Jakobovits, Alice Shoshana; Lazzaro, Alfio; Pabst, Hans; Müller, Tiziano; Schade, Robert; Guidon, Manuel; Andermatt, Samuel; et al; Hehn, Anna; Bussy, Augustin; Belleflamme, Fabian; VandeVondele, Joost; Hutter, Jürg (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. Journal of Chemical Physics, 152(19):194103.
    • Duignan, Timothy T; Schenter, Gregory K; Fulton, John L; Huthwelker, Thomas; Balasubramanian, Mahalingam; Galib, Mirza; Baer, Marcel D; Wilhelm, Jan; Hutter, Jürg; Del Ben, Mauro; Zhao, X S; Mundy, Christopher J (2020). Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder. Physical Chemistry Chemical Physics (PCCP), 22(19):10641-10652.

  • 2019

    • Zhang, Chao; Hutter, Jürg; Sprik, Michiel (2019). Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces. Journal of Physical Chemistry Letters, 10(14):3871-3876.
    • Wick-Joliat, René; Musso, Tiziana; Prabhakar, Rajiv Ramanujam; Löckinger, Johannes; Siol, Sebastian; Cui, Wei; Sévery, Laurent; Moehl, Thomas; Suh, Jihye; Hutter, Jürg; Iannuzzi, Marcella; Tilley, S David (2019). Stable and tunable phosphonic acid dipole layer for band edge engineering of photoelectrochemical and photovoltaic heterojunction devices. Energy & Environmental Science, 12(6):1901-1909.

• Book Section

  • 2024

    • Hutter, Jürg; Iannuzzi, Marcella; Kühne, Thomas D (2024). Ab Initio Molecular Dynamics: A Guide to Applications. In: Yáñez, Manuel; Boyed, Russell J. Comprehensive Computational Chemistry. Elsevier: Copyright © 2023 Elsevier, 493-517.