Joost VandeVondele

All papers authored by Joost VandeVondele

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2020 Thomas D. Kühne

, Marcella Iannuzzi

, Mauro Del Ben, Vladimir V. Rybkin

, Patrick Seewald, Frederick Stein, Teodoro Laino

, Rustam Z. Khaliullin

, Ole Schütt, Florian Schiffmann

, Dorothea Golze

, Jan Wilhelm, Sergey Chulkov, Mohammad Hossein Bani-Hashemian

, Valéry Weber and 24 other authors

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

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2018 Samuel Andermatt

, Mohammad Hossein Bani-Hashemian

, Fabian Ducry, Sascha Brück, Sergiu Clima

, Geoffrey Pourtois, Joost VandeVondele

, Mathieu Luisier

Microcanonical RT-TDDFT simulations of realistically extended devices

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2017 Sascha Brück, Mauro Calderara, Mohammad Hossein Bani-Hashemian

, Joost VandeVondele

, Mathieu Luisier

Efficient algorithms for large-scale quantum transport calculations

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Waiz Karim

, Clelia Spreafico, Armin Kleibert, Jens Gobrecht, Joost VandeVondele

, Yasin Ekinci, Jeroen A. van Bokhoven

Catalyst support effects on hydrogen spillover

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This paper is made freely available by the publisher.

2016 Evgenii O. Fetisov, I.-Feng William Kuo, Chris Knight, Joost VandeVondele

, Troy Van Voorhis, J. Ilja Siepmann

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

Samuel Andermatt, Jinwoong Cha, Florian Schiffmann, Joost VandeVondele

Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution

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Vladimir V. Rybkin, Joost VandeVondele

Spin-Unrestricted Second-Order Møller–Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids

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Jun Cheng

, Joost VandeVondele

Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional

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Mohammad Hossein Bani-Hashemian

, Sascha Brück, Mathieu Luisier

, Joost VandeVondele

A generalized Poisson solver for first-principles device simulations

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2015 Mauro Del Ben, Jürg Hutter, Joost VandeVondele

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

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Florian Schiffmann, Joost VandeVondele

Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

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2014 Mauro Del Ben, Joost VandeVondele

, Ben Slater

Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV

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Jun Cheng

, Xiandong Liu, Joost VandeVondele

, Marialore Sulpizi

, Michiel Sprik

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

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Clelia Spreafico, Joost VandeVondele

The nature of excess electrons in anatase and rutile from hybrid DFT and RPA

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Mauro Del Ben, Mandes Schönherr, Jürg Hutter, Joost VandeVondele

Correction to “Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory”

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Jun Cheng

, Xiandong Liu, John A. Kattirtzi, Joost VandeVondele

, Michiel Sprik

Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2

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S. Bruck, M. Calderara, M. H. Bani-Hashemian

, J. VandeVondele

, M. Luisier, Ieee

Towards ab-initio simulations of nanowire field-effect transistors

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Urban Borštnik, Joost VandeVondele

, Valéry Weber, Jrg Hutter

Sparse Matrix Multiplication: The Distributed Block-Compressed Sparse Row Library

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Zhikun Zheng

, Lothar Opilik, Florian Schiffmann, Wei Liu, Giacomo Bergamini, Paola Ceroni, Lay-Theng Lee, Andri Schütz, Junji Sakamoto, Renato Zenobi, Joost Vandevondele

, A. Dieter Schlüter, Ad Dieter Schlüter

Synthesis of Two-Dimensional Analogues of Copolymers by Site-to-Site Transmetalation of Organometallic Monolayer Sheets

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Clelia Spreafico, Florian Schiffmann, Joost VandeVondele

Structure and Mobility of Acetic Acid at the Anatase (101)/Acetonitrile Interface

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All papers authored by Joost VandeVondele