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@DCM-UPB

Dynamics of Condensed Matter @ Paderborn University

Hosting software projects developed by the research group of Prof. Dr. Thomas Kühne at the Paderborn University.

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  1. RPMD_Mainz Public

    in house classical MD software

    Fortran 2

  2. cp2k Public

    Forked from cp2k/cp2k

    Quantum chemistry and solid state physics software package

    Fortran 1

  3. HswfQMC Public

    Forked from francesco086/HswfQMC

    Hydrogen Shadow Wave Function Quantum Monte Carlo

    Makefile

  4. SubmatrixMethod Public

    Forked from pc2/SubmatrixMethod

    Massively parallel implementation for the approximate computation of inverse p-th roots of large sparse matrices

    C

  5. QNets Public

    C++ library that allows to use (Feed Forward) Neural Networks in C++ with a few simple commands.

    C++ 2 3

  6. VMCPlusPlus Public

    C++ Variational Monte Carlo library

    C++ 4 1

Repositories

Showing 10 of 18 repositories
  • SFG-spectra-tool Public

    This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program can applied to planar, cylindrical and spherical interfaces

    C++ 9 4 0 0 Updated Jul 24, 2023
  • MCIntegratorPlusPlus Public

    C++ library for Monte Carlo numerical integrations

    C++ 1 1 0 0 Updated Sep 3, 2021
  • lspp Public

    Grand-canonical eigenvalue solver

    C++ 0 0 0 0 Updated Oct 30, 2020
  • RPMD_Mainz Public

    in house classical MD software

    Fortran 2 0 0 0 Updated Aug 6, 2020
  • NNVMC Public

    C++ library for Variational Monte Carlo simulations with Neural Networks as trial wavefunctions.

    C++ 4 2 0 0 Updated Jul 8, 2020
  • VMCPlusPlus Public

    C++ Variational Monte Carlo library

    C++ 4 1 0 0 Updated Apr 9, 2020
  • dippol Public Forked from RemiKhatib/dippol

    Dipole-induced dipole model: Calculating condensed phase molecular dipole moments and polarizabilities based on atomic positions and (ab initio) gas phase dipoles and (hyper)polarizabilities

    C++ 0 GPL-3.0 3 0 0 Updated Mar 27, 2020
  • QNets Public

    C++ library that allows to use (Feed Forward) Neural Networks in C++ with a few simple commands.

    C++ 2 3 1 0 Updated Mar 7, 2020
  • NoisyFunMin Public

    Minimisation C++ library for noisy functions

    C++ 1 1 0 0 Updated Mar 7, 2020
  • loos Public Forked from GrossfieldLab/loos

    LOOS: a lightweight object-oriented structure analysis library

    C++ 0 GPL-3.0 26 0 0 Updated Mar 2, 2020
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