International Journal of Quantum Chemistry

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Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. You have free access to this content
    Generalized time-dependent approaches to vibrationally resolved electronic and Raman spectra: Theory and applications

    Wanzhen Liang, Huili Ma, Hang Zang and Chuanxiang Ye

    Article first published online: 27 NOV 2014 | DOI: 10.1002/qua.24824

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    Vibronic spectroscopy involves simultaneous changes in the vibrational and electronic energy states of a molecule. Its calculation requires both the knowledge of quantum dynamics and advanced electronic structure theory. This review summarizes the general time-dependent approaches on a series of vibronic spectra with inclusion of Frank–Condon, Herzberg–Teller, and mode mixing effects. The numerical applications to one/two-photon absorption and emission, and Raman spectra are demonstrated.

  2. LSQC: Low scaling quantum chemistry program

    Wei Li, Chihong Chen, Dongbo Zhao and Shuhua Li

    Article first published online: 27 NOV 2014 | DOI: 10.1002/qua.24831

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    LSQC is a low scaling quantum chemistry program for ab initio and DFT calculations of large systems. This program includes two methods, generalized energy-based fragmentation (GEBF) approach and cluster-in-molecule (CIM) approach. In the GEBF approach, the energy and properties of a large system can be obtained from the calculations of a series of subsystems. In the CIM approach, the electron correlation energy can be obtained from various clusters based on localized molecular orbitals.

  3. Quantal cumulant dynamics for real-time simulations of quantum many-body systems

    Yasuteru Shigeta, Ryuhei Harada, Megumi Kayanuma and Mitsuo Shoji

    Article first published online: 24 NOV 2014 | DOI: 10.1002/qua.24820

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    The field of quantum and semiclassical dynamics has experienced remarkable progress in the last two decades. Second-order quantal cumulant dynamics (QCD2), one of the most recent advances in the field, is reviewed here. Applications of QCD2 include molecular vibrations, dynamic isotope effects on proton transfer reactions, and quantum effects on dynamic structures of a quantum Morse cluster.

  4. Two-dimensional reactive scattering with transmitted quantum trajectories

    Chia-Chun Chou

    Article first published online: 24 NOV 2014 | DOI: 10.1002/qua.24828

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    Time-dependent reaction dynamics is studied by evolving an ensemble of transmitted quantum trajectories. Reflected trajectories are gradually removed during the ensemble evolution. This removal process avoids numerical instabilities in the reactant region and allows stable long-time propagation of transmitted trajectories. This method is applied to a two-dimensional model chemical reaction. Excellent computational results are obtained for the time-dependent reaction probabilities.

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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.