International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 1

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

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    Polarizable force fields based on physical models and quantum chemical calculations

    Xingyong Wang, Tianying Yan and Jing Ma

    Article first published online: 20 NOV 2014 | DOI: 10.1002/qua.24829

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    Nonpolarizable force fields cannot guarantee the accurate calculation of optical dielectric constants. The parameterization of polarizable FFs is not trivial, but electrostatics approaches, like the FQ model, Drude model, and the ID model, and fragment-based low-scaling QM methods show great potential in the hands of the community of developers.

  2. Massively parallel MP2-F12 calculations on the K computer

    Yu-ya Ohnishi, Kazuya Ishimura and Seiichiro Ten-no

    Article first published online: 17 NOV 2014 | DOI: 10.1002/qua.24819

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    A hybrid MPI/OpenMP parallel code of explicitly correlated second-order Møller–Plesset perturbation theory is implemented into the GELLAN program for massively parallel computation on the K computer in Japan. The program achieves more than 30% of peak performance. The calculation of C60 with aug-cc-pVTZ basis set finishes in less than fifteen minutes using 8,148 nodes (65,184 cores) of the K computer.

  3. Stepwise hydration of phosphate anion: A microscopic theory connecting domain of instability and stability

    Arup Kumar Pathak

    Article first published online: 17 NOV 2014 | DOI: 10.1002/qua.24816

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    Present microscopic theory-based studies provide a robust scheme that connects domain of stability from the knowledge of the domain of instability as a function of coordinated water molecules. This scheme also helps to calculate vertical detachment energy of the hydrated cluster of phosphate anion over a wide range of cluster sizes, including the bulk.

  4. Size effect on the structural and electronic properties of lead telluride clusters

    Yonas Mulugeta and Hagos Woldeghebriel

    Article first published online: 15 NOV 2014 | DOI: 10.1002/qua.24817

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    Density functional theory provides insight into the structure and properties of PbTe clusters. At (PbTe)22 a transition from five-fold coordination to six-fold coordination of Pb and Te atoms is observed. (PbTe)24 cluster is the smallest tetragonal structure in which its central atoms have bulk-like coordination. In general, all clusters of the family (PbTe)8n, characterized by bulk-like structures, show higher stability than other cluster classes.

  5. Quantum tunneling process for double well potential

    Lifei Wang, Qin Zhang, Feng Xu, Xiao-Dong Cui and Yujun Zheng

    Article first published online: 15 NOV 2014 | DOI: 10.1002/qua.24818

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    The entangled trajectory molecular dynamics formalism gives an appealing physical picture of the quantum tunneling process for the trajectories with initial energy below the barrier. Under time evolution, the ETMD trajectory can cross the classical separatrix and travel between the two wells several times; however, the classical trajectory is trapped in the left well because of energy conservation.