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  1. Article: Fetal³ Low Field MRI - the First 150 Cases

    Hutter, Jana

    Magnetom flash

    2023  Volume 2 = Nr, Issue 84, Page(s) 78

    Language English
    Document type Article
    ZDB-ID 2465783-9
    Database Current Contents Medicine

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 6925: Show issues Location:
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  2. Article ; Online: Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene.

    Stein, Frederick / Hutter, Jürg

    The Journal of chemical physics

    2024  Volume 160, Issue 2

    Abstract: The Random-Phase approximation (RPA) provides an appealing framework for semi-local density functional theory. In its Resolution-of-the-Identity (RI) approach, it is a very accurate and more cost-effective method than most other wavefunction-based ... ...

    Abstract The Random-Phase approximation (RPA) provides an appealing framework for semi-local density functional theory. In its Resolution-of-the-Identity (RI) approach, it is a very accurate and more cost-effective method than most other wavefunction-based correlation methods. For widespread applications, efficient implementations of nuclear gradients for structure optimizations and data sampling of machine learning approaches are required. We report a well scaling implementation of RI-RPA nuclear gradients on massively parallel computers. The approach is applied to two polymorphs of the benzene crystal obtaining very good cohesive and relative energies. Different correction and extrapolation schemes are investigated for further improvement of the results and estimations of error bars.
    Language English
    Publishing date 2024-01-12
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0180704
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Radicals in aqueous solution: assessment of density-corrected SCAN functional.

    Belleflamme, Fabian / Hutter, Jürg

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 31, Page(s) 20817–20836

    Abstract: We study self-interaction effects in solvated and strongly-correlated cationic molecular clusters, with a focus on the solvated hydroxyl radical. To address the self-interaction issue, we apply the DC- ... ...

    Abstract We study self-interaction effects in solvated and strongly-correlated cationic molecular clusters, with a focus on the solvated hydroxyl radical. To address the self-interaction issue, we apply the DC-r
    Language English
    Publishing date 2023-08-09
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp02517a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Efficient periodic resolution-of-the-identity Hartree-Fock exchange method with k-point sampling and Gaussian basis sets.

    Bussy, Augustin / Hutter, Jürg

    The Journal of chemical physics

    2023  Volume 160, Issue 6

    Abstract: Simulations of condensed matter systems at the hybrid density functional theory level pose significant computational challenges. The elevated costs arise from the non-local nature of the Hartree-Fock exchange (HFX) in conjunction with the necessity to ... ...

    Abstract Simulations of condensed matter systems at the hybrid density functional theory level pose significant computational challenges. The elevated costs arise from the non-local nature of the Hartree-Fock exchange (HFX) in conjunction with the necessity to approach the thermodynamic limit. In this work, we address these issues with the development of a new efficient method for the calculation of HFX in periodic systems, employing k-point sampling. We rely on a local atom-specific resolution-of-the-identity scheme, the use of atom-centered Gaussian type orbitals, and the truncation of the Coulomb interaction to limit computational complexity. Our real-space approach exhibits a scaling that is, at worst, linear with the number of k-points. Issues related to basis set diffuseness are effectively addressed through the auxiliary density matrix method. We report the implementation in the CP2K software package, as well as accuracy and performance benchmarks. This method demonstrates excellent agreement with equivalent Γ-point supercell calculations in terms of relative energies and nuclear gradients. Good strong and weak scaling performances, as well as graphics processing unit (GPU) acceleration, make this implementation a promising candidate for high-performance computing.
    Language English
    Publishing date 2023-10-28
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0189659
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Ärzt*innenmangel - "Feuer am Dach"

    Hutter, J. / Trinka, E.

    Neurologisch

    2022  Volume -, Issue 2, Page(s) 34

    Language German
    Document type Article
    ZDB-ID 2475252-6
    ISSN 2223-0629
    Database Current Contents Medicine

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 7184: Show issues Location:
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  6. Article ; Online: Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration.

    Stein, Frederick / Hutter, Jürg

    The Journal of chemical physics

    2022  Volume 156, Issue 7, Page(s) 74107

    Abstract: Due to their improved accuracy, double-hybrid density functionals emerged as an important method for molecular electronic-structure calculations. The high computational costs of double-hybrid calculations in the condensed phase and the lack of efficient ... ...

    Abstract Due to their improved accuracy, double-hybrid density functionals emerged as an important method for molecular electronic-structure calculations. The high computational costs of double-hybrid calculations in the condensed phase and the lack of efficient gradient implementations thereof inhibit a wide applicability for periodic systems. We present an implementation of forces and stress tensors for double-hybrid density functionals within the Gaussian and plane-waves electronic structure framework. The auxiliary density matrix method is used to reduce the overhead of the Hartree-Fock kernel providing an efficient and accurate methodology to tackle condensed phase systems. First applications to water systems of different densities and molecular crystals show the efficiency of the implementation and pave the way for advanced studies. Finally, we present large benchmark systems to discuss the performance of our implementation on modern large-scale computers.
    Language English
    Publishing date 2022-02-19
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0082327
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article: Can AI Help Improve Water Quality? Towards the Prediction of Degradation of Micropollutants in Wastewater.

    Satoh, Hiroko / Hafner, Jasmin / Hutter, Jürg / Fenner, Kathrin

    Chimia

    2023  Volume 77, Issue 1-2, Page(s) 48–55

    Abstract: Micropollutants have become a serious environmental problem by threatening ecosystems and the quality of drinking water. This account investigates if advanced AI can be used to find solutions for this problem. We review background, the challenges ... ...

    Abstract Micropollutants have become a serious environmental problem by threatening ecosystems and the quality of drinking water. This account investigates if advanced AI can be used to find solutions for this problem. We review background, the challenges involved, and the current state-of-the-art of quantitative structure-biodegradation relationships (QSBR). We report on recent progress combining experiment, quantum chemistry (QC) and chemoinformatics, and provide a perspective on potential future uses of AI technology to help improve water quality.
    Language English
    Publishing date 2023-02-22
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1516-7
    ISSN 0009-4293
    ISSN 0009-4293
    DOI 10.2533/chimia.2023.48
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: 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.

    Bussy, Augustin / Schütt, Ole / Hutter, Jürg

    The Journal of chemical physics

    2023  Volume 158, Issue 16

    Abstract: The development of novel double-hybrid density functionals offers new levels of accuracy and is leading to fresh insights into the fundamental properties of matter. Hartree-Fock exact exchange and correlated wave function methods, such as second-order ... ...

    Abstract The development of novel double-hybrid density functionals offers new levels of accuracy and is leading to fresh insights into the fundamental properties of matter. Hartree-Fock exact exchange and correlated wave function methods, such as second-order Møller-Plesset (MP2) and direct random phase approximation (dRPA), are usually required to build such functionals. Their high computational cost is a concern, and their application to large and periodic systems is, therefore, limited. In this work, low-scaling methods for Hartree-Fock exchange (HFX), SOS-MP2, and direct RPA energy gradients are developed and implemented in the CP2K software package. The use of the resolution-of-the-identity approximation with a short range metric and atom-centered basis functions leads to sparsity, allowing for sparse tensor contractions to take place. These operations are efficiently performed with the newly developed Distributed Block-sparse Tensors (DBT) and Distributed Block-sparse Matrices (DBM) libraries, which scale to hundreds of graphics processing unit (GPU) nodes. The resulting methods, resolution-of-the-identity (RI)-HFX, SOS-MP2, and dRPA, were benchmarked on large supercomputers. They exhibit favorable sub-cubic scaling with system size, good strong scaling performance, and GPU acceleration up to a factor of 3. These developments will allow for double-hybrid level calculations of large and periodic condensed phase systems to take place on a more regular basis.
    Language English
    Publishing date 2023-04-27
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0144493
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems.

    Bussy, Augustin / Hutter, Jürg

    Physical chemistry chemical physics : PCCP

    2021  Volume 23, Issue 8, Page(s) 4736–4746

    Abstract: We discuss our implementation of linear-response time-dependent density functional theory (LR-TDDFT) for core level near-edge absorption spectroscopy. The method is based on established LR-TDDFT approaches to X-ray absorption spectroscopy (XAS) with ... ...

    Abstract We discuss our implementation of linear-response time-dependent density functional theory (LR-TDDFT) for core level near-edge absorption spectroscopy. The method is based on established LR-TDDFT approaches to X-ray absorption spectroscopy (XAS) with additional accurate approximations for increased efficiency. We validate our implementation by reproducing benchmark results at the K-edge and showing that spin-orbit coupling effects at the L
    Language English
    Publishing date 2021-02-18
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d0cp06164f
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states.

    Bussy, Augustin / Hutter, Jürg

    The Journal of chemical physics

    2021  Volume 155, Issue 3, Page(s) 34108

    Abstract: Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of orbital relaxation upon creation of the core hole. As a result, LR-TDDFT ... ...

    Abstract Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of orbital relaxation upon creation of the core hole. As a result, LR-TDDFT calculated x-ray absorption near edge structure spectra needed to be shifted along the energy axis to match experimental data. We propose a correction scheme based on many-body perturbation theory to calculate the shift from first-principles. The ionization potential of the core donor state is first computed and then substituted for the corresponding Kohn-Sham orbital energy, thus emulating Koopmans's condition. Both self-interaction error and orbital relaxation are taken into account. The method exploits the localized nature of core states for efficiency and integrates seamlessly in our previous implementation of core level LR-TDDFT, yielding corrected spectra in a single calculation. We benchmark the correction scheme on molecules at the K- and L-edges as well as for core binding energies and report accuracies comparable to higher order methods. We also demonstrate applicability in large and extended systems and discuss efficient approximations.
    Language English
    Publishing date 2021-07-22
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0058124
    Database MEDical Literature Analysis and Retrieval System OnLINE

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