Browsing Kjemisk institutt by Author "Sen, Samiran"

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  • Advances in Hamiltonian Hybrid Particle–Field Theory: Improving the description of interfacial systems 
    Sen, Samiran (Doctoral thesis / Doktoravhandling, 2023)
    Laws of physics govern the motion of molecules that constitute all materials, living and non-living, in a highly hierarchical organisation, across tremendous scales of size and time. Molecular dynamics provides a direct ...
  • HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multiscale Simulations of Soft Matter 
    Ledum, Morten; Sen, Samiran; Li, Xinmeng; Carrer, Manuel; Feng, Yu; Cascella, Michele; Bore, Sigbjørn Løland (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    We present HylleraasMD (HyMD), a comprehensive implementation of the recently proposed Hamiltonian formulation of hybrid particle-field molecular dynamics. The methodology is based on a tunable, grid-independent length-scale ...
  • HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python 
    Ledum, Morten; Carrer, Manuel; Sen, Samiran; Li, Xinmeng; Cascella, Michele; Bore, Sigbjørn Løland (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Molecular dynamics (MD) is a computational methodology in which the dynamical behavior of systems of interacting atoms and molecules is investigated by integrating the corresponding classical equations of motion. The ...
  • On the equivalence of the hybrid particle-field and Gaussian core models 
    Ledum, Morten; Sen, Samiran; Bore, Sigbjørn Løland; Cascella, Michele (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2023)
    Hybrid particle–field molecular dynamics is a molecular simulation strategy, wherein particles couple to a density field instead of through ordinary pair potentials. Traditionally considered a mean-field theory, a momentum ...
  • Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble 
    Sen, Samiran; Ledum, Morten; Bore, Sigbjørn Løland; Cascella, Michele (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Hamiltonian hybrid particle–field molecular dynamics is a computationally efficient method to study large soft matter systems. In this work, we extend this approach to constant-pressure (NPT) simulations. We reformulate ...