Dynamics of Condensed Matter @ Paderborn University
Hosting software projects developed by the research group of Prof. Dr. Thomas Kühne at the Paderborn University.
Paderborn, Germany
Pinned Repositories
cp2k
Quantum chemistry and solid state physics software package
HswfQMC
Hydrogen Shadow Wave Function Quantum Monte Carlo
MCIntegratorPlusPlus
C++ library for Monte Carlo numerical integrations
NNVMC
C++ library for Variational Monte Carlo simulations with Neural Networks as trial wavefunctions.
QNets
C++ library that allows to use (Feed Forward) Neural Networks in C++ with a few simple commands.
RPMD_Mainz
in house classical MD software
sannifa
Simple Artificial Neural Network Interface for Function Approximation
SFG-spectra-tool
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
SubmatrixMethod
Massively parallel implementation for the approximate computation of inverse p-th roots of large sparse matrices
VMCPlusPlus
C++ Variational Monte Carlo library
Dynamics of Condensed Matter @ Paderborn University's Repositories
DCM-UPB/SFG-spectra-tool
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
DCM-UPB/NNVMC
C++ library for Variational Monte Carlo simulations with Neural Networks as trial wavefunctions.
DCM-UPB/VMCPlusPlus
C++ Variational Monte Carlo library
DCM-UPB/sannifa
Simple Artificial Neural Network Interface for Function Approximation
DCM-UPB/QNets
C++ library that allows to use (Feed Forward) Neural Networks in C++ with a few simple commands.
DCM-UPB/RPMD_Mainz
in house classical MD software
DCM-UPB/cp2k
Quantum chemistry and solid state physics software package
DCM-UPB/MCIntegratorPlusPlus
C++ library for Monte Carlo numerical integrations
DCM-UPB/NoisyFunMin
Minimisation C++ library for noisy functions
DCM-UPB/HswfQMC
Hydrogen Shadow Wave Function Quantum Monte Carlo
DCM-UPB/SubmatrixMethod
Massively parallel implementation for the approximate computation of inverse p-th roots of large sparse matrices
DCM-UPB/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
DCM-UPB/i-pi
i-PI: a universal force engine
DCM-UPB/loos
LOOS: a lightweight object-oriented structure analysis library
DCM-UPB/lspp
Grand-canonical eigenvalue solver
DCM-UPB/madQMC
[work in progress]
DCM-UPB/markuspline
Fortran module for managing splines
DCM-UPB/MCIntegrator
Fortran tools for numerical Monte Carlo integration