E-CAM News

  • Issue 6 – October 2017

    Issue 6 – October 2017

      E-CAM Newsletter of October 2017Read More »
  • Path density for OpenPathSampling

    Module path density implements path density calculations for the OpenPathSampling (OPS) package, including a generic multidimensional sparse histogram, and plotting functions for the two-dimensional case. Path density plots provide a way to visualize kinetic information obtained from path sampling, such as the mechanism of a rare event. In addition, the …Read More »
  • Second-Order Differencing Scheme

    This module, SodLib, provides exact wavefunction propagation using the second-order differencing (SOD) integrator scheme to solve the time-dependent Schrödinger equation as described by Leforestier et al, J. Comp Phys, 94, 59-80, 1991. Within this scheme the time interval is determined through dividing hbar by the eigenvalue of the Hamiltonian operator …Read More »
  • A Conversation on Neural Networks, from Polymorph Recognition to Acceleration of Quantum Simulations

    A Conversation on Neural Networks, from Polymorph Recognition to Acceleration of Quantum Simulations

      With Prof. Christoph Dellago (CD), University of Vienna, and Dr. Donal Mackernan (DM), University College Dublin.   Abstract Recently there has been a dramatic increase in the use of machine learning in physics and chemistry, including its use to accelerate simulations of systems at an ab-initio level of accuracy, …Read More »
  • First GPU version of the DL_MESO_DPD code

    DL_MESO_DPD, is the Dissipative Particle Dynamics (DPD) code from the mesoscopic simulation package DL_MESO [1], developed by Dr. Michael Seaton at Daresbury Laboratory (UK). This open source code is available from Science and Technology Facilities Council (STFC) under both academic (free) and commercial (paid) licenses. E-CAM’s Work-package 4 (WP4), Meso …Read More »
  • New E-CAM modules based on DL_MESO_DPD

    New E-CAM modules based on DL_MESO_DPD

      The software DL_MESO_DPD, is the Dissipative Particle Dynamics (DPD) code from the mesoscopic simulation package DL_MESO[1], developed by Dr. Michael Seaton at Daresbury Laboratory (UK). This open source code is available from Science and Technology Facilities Council (STFC) under both academic (free) and commercial (paid) licenses.Read More »
  • Rare events, path sampling and the OpenPathSampling package

    Rare events, path sampling and the OpenPathSampling package

      In the last few years, modelling of rare events has made tremendous progress and several computational methods have been put forward to study these events. Despite this effort, new approaches have not yet been included, with adequate efficiency and scalability, in common simulation packages. One objective of the Classical …Read More »
  • LibOMM : Orbital Minimization Method Library

    Purpose The library LibOMM solves the Kohn-Sham equation as a generalized eigenvalue problem for a fixed Hamiltonian. It implements the orbital minimization method (OMM), which works within a density matrix formalism. The basic strategy of the OMM is to find the set of Wannier functions (WFs) describing the occupied subspace …Read More »
  • AI Quantum Breakthrough: ANAKIN-ME Webinar

    AI Quantum Breakthrough: ANAKIN-ME Webinar

    The development of a new methodology, known as Accurate NeurAl networK engINe for Molecular Energies (ANAKIN-ME, or ANI for short), is able, it is claimed,  to describe the forces in molecules as accurately as density functional theory (DFT), but hundreds of thousands of times faster. This combination of speed and accuracy …Read More »
  • Webinars series: Best Practices for HPC Software Developers

    E-CAM strongly recommends software developers interested in HPC to attend the webinar series on Best Practices for HPC organized by the IDEAS project in collaboration with the DOE/ASCR computing facilities (ALCF, NERSC, and OLCF), and the Exascale Computing Project (ECP). Information on the webinars programme available here.Read More »
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