Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

You’ve supercharged your research process with ACS and Mendeley!

STEP 1:
Click to create an ACS ID

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

MENDELEY PAIRING EXPIRED
Your Mendeley pairing has expired. Please reconnect
ACS Publications. Most Trusted. Most Cited. Most Read
Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

OR SEARCH CITATIONS

My Activity
Publications

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2009, 5, 11, 3010-3021
    Article

    Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets
    Click to copy article linkArticle link copied!

    View Author Information
    Physical Chemistry Institute, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland
    * Corresponding author. E-mail: [email protected].
    Other Access Options

    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2009, 5, 11, 3010–3021
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ct900494g
    Published October 20, 2009
    Copyright © 2009 American Chemical Society
    Request reuse permissions

    Abstract

    Click to copy section linkSection link copied!

    Hartree−Fock exchange with a truncated Coulomb operator has recently been discussed in the context of periodic plane-waves calculations [Spencer, J.; Alavi, A. Phys. Rev. B: SolidState, 2008, 77, 193110]. In this work, this approach is extended to Gaussian basis sets, leading to a stable and accurate procedure for evaluating Hartree−Fock exchange at the Γ-point. Furthermore, it has been found that standard hybrid functionals can be transformed into short-range functionals without loss of accuracy. The well-defined short-range nature of the truncated exchange operator can naturally be exploited in integral screening procedures and makes this approach interesting for both condensed phase and gas phase systems. The presented Hartree−Fock implementation is massively parallel and scales up to ten thousands of cores. This makes it feasible to perform highly accurate calculations on systems containing thousands of atoms or ten thousands of basis functions. The applicability of this scheme is demonstrated by calculating the cohesive energy of a LiH crystal close to the Hartree−Fock basis set limit and by performing an electronic structure calculation of a complete protein (rubredoxin) in solution with a large and flexible basis set.

    Copyright © 2009 American Chemical Society

    Subjects

    what are subjects

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. Add or change your institution or let them know you’d like them to include access.

    Cited By

    Click to copy section linkSection link copied!

    This article is cited by 256 publications.

    1. Stephen Jon Quiton, Hamlin Wu, Xin Xing, Lin Lin, Martin Head-Gordon. The Staggered Mesh Method: Accurate Exact Exchange Toward the Thermodynamic Limit for Solids. Journal of Chemical Theory and Computation 2024, 20 (18) , 7958-7968. https://doi.org/10.1021/acs.jctc.4c00771
    2. Amedeo Capobianco, Julia Wiktor, Alessandro Landi, Francesco Ambrosio, Andrea Peluso. Electron Localization and Mobility in Monolayer Fullerene Networks. Nano Letters 2024, 24 (27) , 8335-8342. https://doi.org/10.1021/acs.nanolett.4c01695
    3. J. E. Ingall, Edward Linscott, Nicola Colonna, Alister J. Page, Vicki J. Keast. Accurate and Efficient Computation of the Fundamental Bandgap of the Vacancy-Ordered Double Perovskite Cs2TiBr6. The Journal of Physical Chemistry C 2024, 128 (22) , 9217-9228. https://doi.org/10.1021/acs.jpcc.3c07957
    4. Yang Zhang, Meng-Ru Jia, Xiang-Yang Liu, Wei-Hai Fang, Ganglong Cui. Photoinduced Dynamics of a Single-Walled Carbon Nanotube with a sp3 Defect: The Importance of Excitonic Effects. The Journal of Physical Chemistry A 2024, 128 (17) , 3311-3320. https://doi.org/10.1021/acs.jpca.4c00803
    5. Maximilian Graml, Klaus Zollner, Daniel Hernangómez-Pérez, Paulo E. Faria Junior, Jan Wilhelm. Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers. Journal of Chemical Theory and Computation 2024, 20 (5) , 2202-2208. https://doi.org/10.1021/acs.jctc.3c01230
    6. An-Yu Zhu, Rui-Xue Ding, Hao-Ting Xu, Chuan-Jia Tong, Keith P. McKenna. Cu–Zn Cation Disorder in Kesterite Cu2ZnSn(SxSe1–x)4 Solar Cells. ACS Energy Letters 2024, 9 (2) , 497-503. https://doi.org/10.1021/acsenergylett.3c02653
    7. Yannick J. Franzke, Christof Holzer, Josefine H. Andersen, Tomislav Begušić, Florian Bruder, Sonia Coriani, Fabio Della Sala, Eduardo Fabiano, Daniil A. Fedotov, Susanne Fürst, Sebastian Gillhuber, Robin Grotjahn, Martin Kaupp, Max Kehry, Marjan Krstić, Fabian Mack, Sourav Majumdar, Brian D. Nguyen, Shane M. Parker, Fabian Pauly, Ansgar Pausch, Eva Perlt, Gabriel S. Phun, Ahmadreza Rajabi, Dmitrij Rappoport, Bibek Samal, Tim Schrader, Manas Sharma, Enrico Tapavicza, Robert S. Treß, Vamsee Voora, Artur Wodyński, Jason M. Yu, Benedikt Zerulla, Filipp Furche, Christof Hättig, Marek Sierka, David P. Tew, Florian Weigend. TURBOMOLE: Today and Tomorrow. Journal of Chemical Theory and Computation 2023, 19 (20) , 6859-6890. https://doi.org/10.1021/acs.jctc.3c00347
    8. Krystof Brezina, Hubert Beck, Ondrej Marsalek. Reducing the Cost of Neural Network Potential Generation for Reactive Molecular Systems. Journal of Chemical Theory and Computation 2023, 19 (19) , 6589-6604. https://doi.org/10.1021/acs.jctc.3c00391
    9. Thien Khuu, Tim Schleif, Ahmed Mohamed, Sayoni Mitra, Mark A. Johnson, Jesús Valdiviezo, Joseph P. Heindel, Teresa Head-Gordon. Intra-cluster Charge Migration upon Hydration of Protonated Formic Acid Revealed by Anharmonic Analysis of Cold Ion Vibrational Spectra. The Journal of Physical Chemistry A 2023, 127 (36) , 7501-7509. https://doi.org/10.1021/acs.jpca.3c03971
    10. Taehun Lee, Annabella Selloni. Deep and Shallow Gap States in Reduced and n-Type Doped m-ZrO2. The Journal of Physical Chemistry C 2023, 127 (28) , 13936-13944. https://doi.org/10.1021/acs.jpcc.3c02833
    11. Hsin-Yu Ko, Marcos F. Calegari Andrade, Zachary M. Sparrow, Ju-an Zhang, Robert A. DiStasio, Jr.. High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach. Journal of Chemical Theory and Computation 2023, 19 (13) , 4182-4201. https://doi.org/10.1021/acs.jctc.2c00827
    12. Zifei Chen, J. Curtis Beimborn, II, Nicholas Kirkwood, Salvy P. Russo, J. Mathias Weber, Paul Mulvaney. Size-Dependent Response of CdSe Quantum Dots to Hydrostatic Pressure. The Journal of Physical Chemistry C 2023, 127 (18) , 8657-8669. https://doi.org/10.1021/acs.jpcc.3c00998
    13. Michael J. Elser, Ellie Neige, Thomas Berger, Mario Chiesa, Elio Giamello, Keith McKenna, Thomas Risse, Oliver Diwald. On the Importance of Nanoparticle Necks and Carbon Impurities for Charge Trapping in TiO2. The Journal of Physical Chemistry C 2023, 127 (18) , 8778-8787. https://doi.org/10.1021/acs.jpcc.3c00430
    14. Francesco Ambrosio, Julia Wiktor, Alessandro Landi, Andrea Peluso. Charge Localization in Acene Crystals from Ab Initio Electronic Structure. The Journal of Physical Chemistry Letters 2023, 14 (13) , 3343-3351. https://doi.org/10.1021/acs.jpclett.3c00191
    15. Arsalan Hashemi, Pekka Peljo, Kari Laasonen. Understanding Electron Transfer Reactions Using Constrained Density Functional Theory: Complications Due to Surface Interactions. The Journal of Physical Chemistry C 2023, 127 (7) , 3398-3407. https://doi.org/10.1021/acs.jpcc.2c06537
    16. Sandeep Sharma, Alec F. White, Gregory Beylkin. Fast Exchange with Gaussian Basis Set Using Robust Pseudospectral Method. Journal of Chemical Theory and Computation 2022, 18 (12) , 7306-7320. https://doi.org/10.1021/acs.jctc.2c00720
    17. Xue-Ting Fan, Xiao-Jian Wen, Jun Cheng. Aligning Electronic Energy Levels in Pyridine-Assisted CO2 Activation at the GaP(110)/Water Interface Using Ab Initio Molecular Dynamics. ACS Catalysis 2022, 12 (20) , 12521-12529. https://doi.org/10.1021/acscatal.2c04121
    18. Christian S. Ahart, Kevin M. Rosso, Jochen Blumberger. Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package. Journal of Chemical Theory and Computation 2022, 18 (7) , 4438-4446. https://doi.org/10.1021/acs.jctc.2c00284
    19. Nicklas Österbacka, Francesco Ambrosio, Julia Wiktor. Charge Localization in Defective BiVO4. The Journal of Physical Chemistry C 2022, 126 (6) , 2960-2970. https://doi.org/10.1021/acs.jpcc.1c09990
    20. Waldemar Kaiser, Marcelo Carignano, Asma A. Alothman, Edoardo Mosconi, Ali Kachmar, William A. Goddard III, Filippo De Angelis. First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals. The Journal of Physical Chemistry Letters 2021, 12 (49) , 11886-11893. https://doi.org/10.1021/acs.jpclett.1c03428
    21. Hsin-Yu Ko, Biswajit Santra, Robert A. DiStasio, Jr.. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles. Journal of Chemical Theory and Computation 2021, 17 (12) , 7789-7813. https://doi.org/10.1021/acs.jctc.0c01194
    22. Hanieh Ghodrati, Christoph Allolio. Toward Rational Design of Polarity Probes by Noncovalent Functionalization of Phosphorene. The Journal of Physical Chemistry C 2021, 125 (47) , 26099-26107. https://doi.org/10.1021/acs.jpcc.1c06662
    23. Mark Wentink, Julian Gaberle, Martik Aghajanian, Arash A. Mostofi, Neil J. Curson, Johannes Lischner, Steven R. Schofield, Alexander L. Shluger, Anthony J. Kenyon. Substitutional Tin Acceptor States in Black Phosphorus. The Journal of Physical Chemistry C 2021, 125 (41) , 22883-22889. https://doi.org/10.1021/acs.jpcc.1c07115
    24. Shaofu Wang, Hongqian Sang, Yun Jiang, Yuan Wang, Yi Xiong, Yanhua Yu, Rongxiang He, Bolei Chen, Xingzhong Zhao, Yumin Liu. Tailoring the Energy Band Structure and Interfacial Morphology of the ETL via Controllable Nanocluster Size Achieves High-Performance Planar Perovskite Solar Cells. ACS Applied Materials & Interfaces 2021, 13 (41) , 48555-48568. https://doi.org/10.1021/acsami.1c11990
    25. Rasmus Kronberg, Heikki Lappalainen, Kari Laasonen. Hydrogen Adsorption on Defective Nitrogen-Doped Carbon Nanotubes Explained via Machine Learning Augmented DFT Calculations and Game-Theoretic Feature Attributions. The Journal of Physical Chemistry C 2021, 125 (29) , 15918-15933. https://doi.org/10.1021/acs.jpcc.1c03858
    26. Sandeep Sharma, Gregory Beylkin. Efficient Evaluation of Two-Center Gaussian Integrals in Periodic Systems. Journal of Chemical Theory and Computation 2021, 17 (7) , 3916-3922. https://doi.org/10.1021/acs.jctc.0c01195
    27. John J. Carey, James A. Quirk, Keith P. McKenna. Hole Polaron Migration in Bulk Phases of TiO2 Using Hybrid Density Functional Theory. The Journal of Physical Chemistry C 2021, 125 (22) , 12441-12450. https://doi.org/10.1021/acs.jpcc.1c03136
    28. Shanshan Dong, Jinyuan Hu, Shucai Xia, Binli Wang, Zhiqiang Wang, Tianjun Wang, Wei Chen, Zefeng Ren, Hongjun Fan, Dongxu Dai, Jun Cheng, Xueming Yang, Chuanyao Zhou. Origin of the Adsorption-State-Dependent Photoactivity of Methanol on TiO2(110). ACS Catalysis 2021, 11 (5) , 2620-2630. https://doi.org/10.1021/acscatal.0c03930
    29. Nicklas Österbacka, Julia Wiktor. Influence of Oxygen Vacancies on the Structure of BiVO4. The Journal of Physical Chemistry C 2021, 125 (2) , 1200-1207. https://doi.org/10.1021/acs.jpcc.0c08751
    30. Peize Lin, Xinguo Ren, Lixin He. Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals. Journal of Chemical Theory and Computation 2021, 17 (1) , 222-239. https://doi.org/10.1021/acs.jctc.0c00960
    31. Zhutian Ding, Annabella Selloni. Electron Trapping and Ion Leaching at the Li-Modified Quartz–Water Interface. The Journal of Physical Chemistry C 2020, 124 (49) , 26741-26747. https://doi.org/10.1021/acs.jpcc.0c07581
    32. James. A. Quirk, Vlado K. Lazarov, Keith P. McKenna. First-Principles Modeling of Oxygen-Deficient Anatase TiO2 Nanoparticles. The Journal of Physical Chemistry C 2020, 124 (43) , 23637-23647. https://doi.org/10.1021/acs.jpcc.0c06052
    33. Andres Ortega-Guerrero, Maria Fumanal, Gloria Capano, Berend Smit. From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties Using DFT/TDDFT. The Journal of Physical Chemistry C 2020, 124 (39) , 21751-21760. https://doi.org/10.1021/acs.jpcc.0c06885
    34. Timothy C. Ricard, Srinivasan S. Iyengar. Efficient and Accurate Approach To Estimate Hybrid Functional and Large Basis-Set Contributions to Condensed-Phase Systems and Molecule–Surface Interactions. Journal of Chemical Theory and Computation 2020, 16 (8) , 4790-4812. https://doi.org/10.1021/acs.jctc.9b01089
    35. Hsin-Yu Ko, Junteng Jia, Biswajit Santra, Xifan Wu, Roberto Car, Robert A. DiStasio Jr.. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance. Journal of Chemical Theory and Computation 2020, 16 (6) , 3757-3785. https://doi.org/10.1021/acs.jctc.9b01167
    36. Andres Ortega-Guerrero, Maria Fumanal, Gloria Capano, Ivano Tavernelli, Berend Smit. Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework. Chemistry of Materials 2020, 32 (10) , 4194-4204. https://doi.org/10.1021/acs.chemmater.0c00356
    37. Jonathon Cottom, Anton Bochkarev, Emilia Olsson, Kamal Patel, Manveer Munde, Jürgen Spitaler, Maxim N. Popov, Michel Bosman, Alexander L. Shluger. Modeling of Diffusion and Incorporation of Interstitial Oxygen Ions at the TiN/SiO2 Interface. ACS Applied Materials & Interfaces 2019, 11 (39) , 36232-36243. https://doi.org/10.1021/acsami.9b10705
    38. John J. Carey, Keith P. McKenna. Screening Doping Strategies To Mitigate Electron Trapping at Anatase TiO2 Surfaces. The Journal of Physical Chemistry C 2019, 123 (36) , 22358-22367. https://doi.org/10.1021/acs.jpcc.9b05840
    39. Xiang-Yang Liu, Wen-Kai Chen, Wei-Hai Fang, Ganglong Cui. Nonadiabatic Dynamics Simulations Reveal Distinct Effects of the Thickness of PTB7 on Interfacial Electron and Hole Transfer Dynamics in PTB7@MoS2 Heterostructures. The Journal of Physical Chemistry Letters 2019, 10 (11) , 2949-2956. https://doi.org/10.1021/acs.jpclett.9b01066
    40. Xiang-Yang Liu, Xiao-Ying Xie, Wei-Hai Fang, Ganglong Cui. Theoretical Insights into Interfacial Electron Transfer between Zinc Phthalocyanine and Molybdenum Disulfide. The Journal of Physical Chemistry A 2018, 122 (50) , 9587-9596. https://doi.org/10.1021/acs.jpca.8b07816
    41. Zhizhang Shen, Eugene S. Ilton, Micah P. Prange, Christopher J. Mundy, Sebastien N. Kerisit. Diffusion Mechanisms of Radiolytic Species in Irradiated Al (Oxy-)Hydroxides. The Journal of Physical Chemistry C 2018, 122 (50) , 28990-28997. https://doi.org/10.1021/acs.jpcc.8b07809
    42. John J. Carey, Keith P. McKenna. Does Polaronic Self-Trapping Occur at Anatase TiO2 Surfaces?. The Journal of Physical Chemistry C 2018, 122 (48) , 27540-27553. https://doi.org/10.1021/acs.jpcc.8b09437
    43. Bo Wen, Wen-Jin Yin, Annabella Selloni, Li-Min Liu. Defects, Adsorbates, and Photoactivity of Rutile TiO2 (110): Insight by First-Principles Calculations. The Journal of Physical Chemistry Letters 2018, 9 (18) , 5281-5287. https://doi.org/10.1021/acs.jpclett.8b02286
    44. Andreas Irmler, Asbjörn M. Burow, Fabian Pauly. Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis Sets. Journal of Chemical Theory and Computation 2018, 14 (9) , 4567-4580. https://doi.org/10.1021/acs.jctc.8b00122
    45. A. R. Elmaslmane, M. B. Watkins, K. P. McKenna. First-Principles Modeling of Polaron Formation in TiO2 Polymorphs. Journal of Chemical Theory and Computation 2018, 14 (7) , 3740-3751. https://doi.org/10.1021/acs.jctc.8b00199
    46. Borislav Naydenov, Samuel Torsney, Alejandro Santana Bonilla, Mohamed El Garah, Artur Ciesielski, Andrea Gualandi, Luca Mengozzi, Pier Giorgio Cozzi, Rafael Gutierrez, Paolo Samorì, Gianaurelio Cuniberti, John J. Boland. Self-Assembled Two-Dimensional Supramolecular Networks Characterized by Scanning Tunneling Microscopy and Spectroscopy in Air and under Vacuum. Langmuir 2018, 34 (26) , 7698-7707. https://doi.org/10.1021/acs.langmuir.8b01374
    47. Francesco Ambrosio, Zhendong Guo, Alfredo Pasquarello. Absolute Energy Levels of Liquid Water. The Journal of Physical Chemistry Letters 2018, 9 (12) , 3212-3216. https://doi.org/10.1021/acs.jpclett.8b00891
    48. Zongtang Fang, Monica Vasiliu, Kirk A. Peterson, David A. Dixon. Computational Study of Molecular Hydrogen Adsorption over Small (MO2)n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4). The Journal of Physical Chemistry A 2018, 122 (17) , 4338-4349. https://doi.org/10.1021/acs.jpca.7b12634
    49. Francesco Ambrosio, Julia Wiktor, Alfredo Pasquarello. pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)–Water Interface. ACS Applied Materials & Interfaces 2018, 10 (12) , 10011-10021. https://doi.org/10.1021/acsami.7b16545
    50. Hai-Anh Le, Toru Shiozaki. Occupied-Orbital Fast Multipole Method for Efficient Exact Exchange Evaluation. Journal of Chemical Theory and Computation 2018, 14 (3) , 1228-1234. https://doi.org/10.1021/acs.jctc.7b00880
    51. Soumya Ghosh, Janelle Castillo-Lora, Alexander V. Soudackov, James M. Mayer, Sharon Hammes-Schiffer. Theoretical Insights into Proton-Coupled Electron Transfer from a Photoreduced ZnO Nanocrystal to an Organic Radical. Nano Letters 2017, 17 (9) , 5762-5767. https://doi.org/10.1021/acs.nanolett.7b02642
    52. Michael C. Brennan, John E. Herr, Triet S. Nguyen-Beck, Jessica Zinna, Sergiu Draguta, Sergei Rouvimov, John Parkhill, and Masaru Kuno . Origin of the Size-Dependent Stokes Shift in CsPbBr3 Perovskite Nanocrystals. Journal of the American Chemical Society 2017, 139 (35) , 12201-12208. https://doi.org/10.1021/jacs.7b05683
    53. Rolf David, Hélène Jamet, Vincent Nivière, Yohann Moreau, and Anne Milet . Iron Hydroperoxide Intermediate in Superoxide Reductase: Protonation or Dissociation First? MM Dynamics and QM/MM Metadynamics Study. Journal of Chemical Theory and Computation 2017, 13 (6) , 2987-3004. https://doi.org/10.1021/acs.jctc.7b00126
    54. Maria Karelina and Heather J. Kulik . Systematic Quantum Mechanical Region Determination in QM/MM Simulation. Journal of Chemical Theory and Computation 2017, 13 (2) , 563-576. https://doi.org/10.1021/acs.jctc.6b01049
    55. Nico Holmberg and Kari Laasonen . Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions. Journal of Chemical Theory and Computation 2017, 13 (2) , 587-601. https://doi.org/10.1021/acs.jctc.6b01085
    56. Heather J. Kulik, Jianyu Zhang, Judith P. Klinman, and Todd J. Martínez . How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase. The Journal of Physical Chemistry B 2016, 120 (44) , 11381-11394. https://doi.org/10.1021/acs.jpcb.6b07814
    57. Jan Wilhelm, Mauro Del Ben, and Jürg Hutter . GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes. Journal of Chemical Theory and Computation 2016, 12 (8) , 3623-3635. https://doi.org/10.1021/acs.jctc.6b00380
    58. Francesco Ambrosio, Giacomo Miceli, and Alfredo Pasquarello . Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study. The Journal of Physical Chemistry B 2016, 120 (30) , 7456-7470. https://doi.org/10.1021/acs.jpcb.6b03876
    59. Vladimir V. Rybkin and Joost VandeVondele . Spin-Unrestricted Second-Order Møller–Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids. Journal of Chemical Theory and Computation 2016, 12 (5) , 2214-2223. https://doi.org/10.1021/acs.jctc.6b00015
    60. Dorothea Pinotsi, Luca Grisanti, Pierre Mahou, Ralph Gebauer, Clemens F. Kaminski, Ali Hassanali, and Gabriele S. Kaminski Schierle . Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures. Journal of the American Chemical Society 2016, 138 (9) , 3046-3057. https://doi.org/10.1021/jacs.5b11012
    61. Zhiqiang Wang, Bo Wen, Qunqing Hao, Li-Min Liu, Chuanyao Zhou, Xinchun Mao, Xiufeng Lang, Wen-Jin Yin, Dongxu Dai, Annabella Selloni, and Xueming Yang . Localized Excitation of Ti3+ Ions in the Photoabsorption and Photocatalytic Activity of Reduced Rutile TiO2. Journal of the American Chemical Society 2015, 137 (28) , 9146-9152. https://doi.org/10.1021/jacs.5b04483
    62. Nico Holmberg and Kari Laasonen . Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes. The Journal of Physical Chemistry C 2015, 119 (28) , 16166-16178. https://doi.org/10.1021/acs.jpcc.5b04739
    63. Clelia Spreafico and Joost VandeVondele . Excess Electrons and Interstitial Li Atoms in TiO2 Anatase: Properties of the (101) Interface. The Journal of Physical Chemistry C 2015, 119 (27) , 15009-15018. https://doi.org/10.1021/acs.jpcc.5b04103
    64. Clelia Spreafico, Florian Schiffmann, and Joost VandeVondele . Structure and Mobility of Acetic Acid at the Anatase (101)/Acetonitrile Interface. The Journal of Physical Chemistry C 2014, 118 (12) , 6251-6260. https://doi.org/10.1021/jp4117563
    65. Jun Cheng, Joost VandeVondele, and Michiel Sprik . Identifying Trapped Electronic Holes at the Aqueous TiO2 Interface. The Journal of Physical Chemistry C 2014, 118 (10) , 5437-5444. https://doi.org/10.1021/jp500769q
    66. Philipp Tröster, Konstantin Lorenzen, and Paul Tavan . Polarizable Six-Point Water Models from Computational and Empirical Optimization. The Journal of Physical Chemistry B 2014, 118 (6) , 1589-1602. https://doi.org/10.1021/jp4125765
    67. Mandes Schönherr, Ben Slater, Jürg Hutter, and Joost VandeVondele . Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory. The Journal of Physical Chemistry B 2014, 118 (2) , 590-596. https://doi.org/10.1021/jp4103355
    68. Mauro Del Ben, Mandes Schönherr, Jürg Hutter, and Joost VandeVondele . Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory. The Journal of Physical Chemistry Letters 2013, 4 (21) , 3753-3759. https://doi.org/10.1021/jz401931f
    69. Garold Murdachaew, Marie-Pierre Gaigeot, Lauri Halonen, and R. Benny Gerber . Dissociation of HCl into Ions on Wet Hydroxylated (0001) α-Quartz. The Journal of Physical Chemistry Letters 2013, 4 (20) , 3500-3507. https://doi.org/10.1021/jz4017969
    70. Mauro Del Ben, Jürg Hutter, and Joost VandeVondele . Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme. Journal of Chemical Theory and Computation 2013, 9 (6) , 2654-2671. https://doi.org/10.1021/ct4002202
    71. Mauro Del Ben, Jürg Hutter, and Joost VandeVondele . Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach. Journal of Chemical Theory and Computation 2012, 8 (11) , 4177-4188. https://doi.org/10.1021/ct300531w
    72. Joost VandeVondele, Urban Borštnik, and Jürg Hutter . Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase. Journal of Chemical Theory and Computation 2012, 8 (10) , 3565-3573. https://doi.org/10.1021/ct200897x
    73. Victor M. Anisimov and Andrey A. Bliznyuk . Charge Transfer Effects in the GroEL–GroES Chaperonin Tetramer in Solution. The Journal of Physical Chemistry B 2012, 116 (22) , 6261-6268. https://doi.org/10.1021/jp211385e
    74. Joost VandeVondele, Philipp Tröster, Paul Tavan, and Gerald Mathias . Vibrational Spectra of Phosphate Ions in Aqueous Solution Probed by First-Principles Molecular Dynamics. The Journal of Physical Chemistry A 2012, 116 (10) , 2466-2474. https://doi.org/10.1021/jp211783z
    75. Claudio J. Margulis, Harsha V. R. Annapureddy, Pablo M. De Biase, David Coker, Jorge Kohanoff, and Mario G. Del Pópolo . Dry Excess Electrons in Room-Temperature Ionic Liquids. Journal of the American Chemical Society 2011, 133 (50) , 20186-20193. https://doi.org/10.1021/ja203412v
    76. Ivan S. Ufimtsev, Nathan Luehr, and Todd J. Martinez . Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics. The Journal of Physical Chemistry Letters 2011, 2 (14) , 1789-1793. https://doi.org/10.1021/jz200697c
    77. Manuel Guidon, Jürg Hutter and Joost VandeVondele. Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations. Journal of Chemical Theory and Computation 2010, 6 (8) , 2348-2364. https://doi.org/10.1021/ct1002225
    78. Yue Qin, Qing Zhang, Wen-Yu Zou, Jin-Hui Du, Zhi-Hui Zhang, Jin-Zi Shi, Zi-Quan Wang, Xue-Jie Tan. Two polymorphs of a new AIEgen from transition-metal-free cross-coupling reactions: A combined experimental and crystal structure prediction study. Journal of Molecular Structure 2024, 1313 , 138757. https://doi.org/10.1016/j.molstruc.2024.138757
    79. Berta Martinez‐Bachs, Alexia Anguera‐Gonzalez, Gerard Pareras, Albert Rimola. Formation of Methanol via Fischer‐Tropsch Catalysis by Cosmic Iron Sulphide. ChemPhysChem 2024, 25 (17) https://doi.org/10.1002/cphc.202400272
    80. Yaqing Shen, Kaichen Zhu, Yiping Xiao, Dominic Waldhör, Abdulrahman H. Basher, Theresia Knobloch, Sebastian Pazos, Xianhu Liang, Wenwen Zheng, Yue Yuan, Juan B. Roldan, Udo Schwingenschlögl, He Tian, Huaqiang Wu, Thomas F. Schranghamer, Nicholas Trainor, Joan M. Redwing, Saptarshi Das, Tibor Grasser, Mario Lanza. Two-dimensional-materials-based transistors using hexagonal boron nitride dielectrics and metal gate electrodes with high cohesive energy. Nature Electronics 2024, 406 https://doi.org/10.1038/s41928-024-01233-w
    81. Jitai Yang, Ke Li, Jia Liu, Jia Nie, Hui Li. A rotational/roto-translational constraint method for condensed matter. The Journal of Chemical Physics 2024, 161 (5) https://doi.org/10.1063/5.0216913
    82. Dario Calvani, Rick Louwersheimer, Francesco Buda. Effect of Anchoring Dynamics on Proton‐Coupled Electron Transfer in the Ru(bda) Coordination Oligomer on a Graphitic Surface. ChemPlusChem 2024, 89 (8) https://doi.org/10.1002/cplu.202400082
    83. Ganesh Kesavan, Dan C. Sorescu, Raihan Ahamed, Krishnan Damodaran, Scott E. Crawford, Faezeh Askari, Alexander Star. Influence of gadolinium doping on structural, optical, and electronic properties of polymeric graphitic carbon nitride. RSC Advances 2024, 14 (32) , 23342-23351. https://doi.org/10.1039/D4RA03437F
    84. Andrea Grisafi, Mathieu Salanne. Accelerating QM/MM simulations of electrochemical interfaces through machine learning of electronic charge densities. The Journal of Chemical Physics 2024, 161 (2) https://doi.org/10.1063/5.0218379
    85. Xinrui Wang, Yingqiang Wei, Zhiyuan Kuang, Xing Wang, Mian Dai, Xiuyong Li, Runqing Lu, Wang Liu, Jin Chang, Chao Ma, Wei Huang, Qiming Peng, Jianpu Wang. The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites. The Journal of Chemical Physics 2024, 161 (1) https://doi.org/10.1063/5.0200362
    86. Christoph Wilhelmer, Dominic Waldhör, Lukas Cvitkovich, Diego Milardovich, Michael Waltl, Tibor Grasser. Polaron formation in the hydrogenated amorphous silicon nitride Si 3 N 4 : H . Physical Review B 2024, 110 (4) https://doi.org/10.1103/PhysRevB.110.045201
    87. Zhiyuan Kuang, Xinyu Huang, Xing Wang, Chengcheng Wang, Xinrui Wang, Wei Huang, Qiming Peng, Jianpu Wang. Spin-Configuration of Emission States in Zero-dimensional Metal Halides. National Science Review 2024, https://doi.org/10.1093/nsr/nwae180
    88. Roman Izmailov, Jack Strand, Nicolo' Ronchi, Alexander Shluger, Valeri Afanas'ev. Electron emission from deep traps in HfO 2 under thermal and optical excitation. Physical Review B 2024, 109 (13) https://doi.org/10.1103/PhysRevB.109.134109
    89. Damiano Ricciarelli, Edoardo Mosconi, Julia Wiktor, Lorenzo Malavasi, Francesco Ambrosio, Filippo De Angelis. Electron bipolarons at the DMASnBr 3 –water interface: Effect on the photocatalytic hydrogen production. International Journal of Hydrogen Energy 2024, 58 , 863-871. https://doi.org/10.1016/j.ijhydene.2024.01.268
    90. Augustin Bussy, Jürg Hutter. Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k -point sampling and Gaussian basis sets. The Journal of Chemical Physics 2024, 160 (6) https://doi.org/10.1063/5.0189659
    91. P. La Torraca, A. Padovani, J. Strand, A. Shluger, L. Larcher. The Role of Carrier Injection in the Breakdown Mechanism of Amorphous Al 2 O 3 Layers. IEEE Electron Device Letters 2024, 45 (2) , 236-239. https://doi.org/10.1109/LED.2023.3337882
    92. J. W. Dean, H. A. Melia, T. V. B. Nguyen, C. T. Chantler. Scandium K α and K β x-ray spectra with ab initio satellite intensities and energy eigenvalues. Physical Review A 2024, 109 (2) https://doi.org/10.1103/PhysRevA.109.022809
    93. Jack Strand, Alexander L. Shluger. On the Structure of Oxygen Deficient Amorphous Oxide Films. Advanced Science 2024, 11 (8) https://doi.org/10.1002/advs.202306243
    94. Jürg Hutter, Marcella Iannuzzi, Thomas D. Kühne. Ab Initio Molecular Dynamics: A Guide to Applications. 2024, 493-517. https://doi.org/10.1016/B978-0-12-821978-2.00096-9
    95. Hiromasa Sato, Atsushi Ishikawa, Hikaru Saito, Taisuke Higashi, Kotaro Takeyasu, Toshiki Sugimoto. Critical impacts of interfacial water on C–H activation in photocatalytic methane conversion. Communications Chemistry 2023, 6 (1) https://doi.org/10.1038/s42004-022-00803-3
    96. Yoong-Kee Choe, Eiji Tsuchida, Kazuya Tokuda, Jun Otsuka, Yoshihiro Saito. First-principles molecular dynamics simulation study on Ti/Mn ions in aqueous sulfuric acid for use in redox flow battery. Journal of Energy Storage 2023, 72 , 108398. https://doi.org/10.1016/j.est.2023.108398
    97. Nicholas C. Rubin, Dominic W. Berry, Fionn D. Malone, Alec F. White, Tanuj Khattar, A. Eugene DePrince, Sabrina Sicolo, Michael Küehn, Michael Kaicher, Joonho Lee, Ryan Babbush. Fault-Tolerant Quantum Simulation of Materials Using Bloch Orbitals. PRX Quantum 2023, 4 (4) https://doi.org/10.1103/PRXQuantum.4.040303
    98. Yuuki Adachi, Ján Brndiar, Martin Konôpka, Robert Turanský, Qiang Zhu, Huan Fei Wen, Yasuhiro Sugawara, Lev Kantorovich, Ivan Štich, Yan Jun Li. Tip-activated single-atom catalysis: CO oxidation on Au adatom on oxidized rutile TiO 2 surface. Science Advances 2023, 9 (39) https://doi.org/10.1126/sciadv.adi4799
    99. Christoph Wilhelmer, Dominic Waldhoer, Diego Milardovich, Lukas Cvitkovich, Michael Waltl, Tibor Grasser. Intrinsic Electron Trapping in Amorphous Silicon Nitride (a-Si 3 N 4 :H). 2023, 149-152. https://doi.org/10.23919/SISPAD57422.2023.10319493
    100. Aryan Afzalian, Fabian Ducry. Pushing the limits of ab-initio-NEGF transport using efficient dissipative Mode-Space algorithms for realistic simulations of low-dimensional semiconductors including their oxide interfaces. 2023, 305-308. https://doi.org/10.23919/SISPAD57422.2023.10319548
    Load more citations
    Download PDF
    Go to Journal of Chemical Theory and Computation
    Get e-Alerts
    Get e-Alerts

    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2009, 5, 11, 3010–3021
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ct900494g
    Published October 20, 2009
    Copyright © 2009 American Chemical Society
    Request reuse permissions

    Article Views

    4054

    Altmetric

    -

    Citations

    256
    Learn about these metrics

    Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.

    Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.

    The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.