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  1. 1
    GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding

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  2. 2
    Accelerated long-range corrected exchange functional using a two-gaussian operator combined with one-parameter progressive correlation functional [LC-BOP(2Gau)

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  3. 3
    Efficient pole-search algorithm for dynamic polarizability Toward alternative excited-state calculation for large systems

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  4. 4
    Self-consistent field for fragmented quantum mechanical model of large molecular systems

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  5. 5
    A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

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  6. 6
    Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations

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  7. 7
    DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules
    par Wu, Anan
    Publié dans: Journal of computational chemistry (2012)

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