Jacek Dziedzic - Science profile - Bridge of Knowledge

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  • Advanced Potential Energy Surfaces for Molecular Simulation

    • A. Albaugh
    • H. Boateng
    • R. Bradshaw
    • O. Demerdash
    • J. Dziedzic
    • Y. Mao
    • D. Margul
    • J. Swails
    • Q. Zeng
    • D. Case... and 10 others

    - JOURNAL OF PHYSICAL CHEMISTRY B - Year 2016

    Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...

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  • Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

    - JOURNAL OF CHEMICAL PHYSICS - Year 2011

    We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...

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  • The ONETEP linear-scaling density functional theory program

    • J. C. A. Prentice
    • J. Aarons
    • J. C. Womack
    • A. E. A. Allen
    • L. Andrinopoulos
    • L. Anton
    • R. A. Bell
    • A. Bhandari
    • G. A. Bramley
    • R. J. Charlton... and 26 others

    - JOURNAL OF CHEMICAL PHYSICS - Year 2020

    We present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...

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