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@DCM-UPB Dynamics of Condensed Matter @ Paderborn University

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    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++
      •3•8•0•0•Updated Jul 24, 2023Jul 24, 2023

    • MCIntegratorPlusPlus

      Public
      C++ library for Monte Carlo numerical integrations
      nnvmc
      C++
      •
      Other
      •1•1•0•0•Updated Sep 3, 2021Sep 3, 2021

    • lspp

      Public
      Grand-canonical eigenvalue solver
      C++
      •0•0•0•0•Updated Oct 30, 2020Oct 30, 2020

    • RPMD_Mainz

      Public
      in house classical MD software
      qmd
      Fortran
      •0•2•0•0•Updated Aug 6, 2020Aug 6, 2020

    • NNVMC

      Public
      C++ library for Variational Monte Carlo simulations with Neural Networks as trial wavefunctions.
      nnvmc
      C++
      •
      Other
      •2•4•0•0•Updated Jul 8, 2020Jul 8, 2020

    • VMCPlusPlus

      Public
      C++ Variational Monte Carlo library
      nnvmc
      C++
      •
      Other
      •1•3•0•0•Updated Apr 9, 2020Apr 9, 2020

    • dippol

      Public
      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++
      •
      GNU General Public License v3.0
      •3•0•0•0•Updated Mar 27, 2020Mar 27, 2020

    • QNets

      Public
      C++ library that allows to use (Feed Forward) Neural Networks in C++ with a few simple commands.
      nnvmc
      C++
      •
      Other
      •3•2•1•0•Updated Mar 7, 2020Mar 7, 2020

    • NoisyFunMin

      Public
      Minimisation C++ library for noisy functions
      nnvmc
      C++
      •
      Other
      •1•1•0•0•Updated Mar 7, 2020Mar 7, 2020

    • loos

      Public
      LOOS: a lightweight object-oriented structure analysis library
      C++
      •
      GNU General Public License v3.0
      •26•0•0•0•Updated Mar 2, 2020Mar 2, 2020

    • sannifa

      Public
      Simple Artificial Neural Network Interface for Function Approximation
      nnvmc
      C++
      •
      Other
      •1•3•0•0•Updated Nov 11, 2019Nov 11, 2019

    • cp2k

      Public
      Quantum chemistry and solid state physics software package
      Fortran
      •
      GNU General Public License v2.0
      •383•1•0•0•Updated Feb 18, 2019Feb 18, 2019

    • i-pi

      Public
      i-PI: a universal force engine
      Python
      •116•0•0•0•Updated Feb 13, 2019Feb 13, 2019

    • SubmatrixMethod

      Public
      Massively parallel implementation for the approximate computation of inverse p-th roots of large sparse matrices
      C
      •
      MIT License
      •6•0•0•0•Updated Jun 27, 2018Jun 27, 2018

    • HswfQMC

      Public
      Hydrogen Shadow Wave Function Quantum Monte Carlo
      Makefile
      •
      Other
      •2•0•0•0•Updated May 19, 2018May 19, 2018

    • markuspline

      Public
      Fortran module for managing splines
      Fortran
      •
      Other
      •2•0•0•0•Updated Aug 17, 2017Aug 17, 2017

    • MCIntegrator

      Public
      Fortran tools for numerical Monte Carlo integration
      Fortran
      •
      Other
      •2•0•0•0•Updated Aug 12, 2015Aug 12, 2015

    • madQMC

      Public
      [work in progress]
      Other
      •2•0•0•0•Updated Jul 27, 2015Jul 27, 2015