Implementations developed in AK Kühne
- RPMD_Mainz - A small open source software package for performing quantum and classical MD simulations of various water isotopes. Popular water models, such as TPSS-D3, SPC/F, SPCFW, TIP3P/FS, QSPCFW, Scott Habershon Potential, TIP4P/05 rigid and TIP4P/Flexible have already been included and tested[3-5]. This package can also perform calculations of some basic static and dynamic properties.
- Neural Network Variational Monte Carlo (NNVMC) - A C++ library developed for variational Monte Carlo simulations of many body systems using feed forward neural networks as trial wavefunctions. This library has been built from our own Variational Monte Carlo[6] and Neural Network libraries. A special feature of this library is that it can be applied to larger systems, complex Hamiltonians or whenever flexible trial functions are required[7].
- Submatrix Method - A C/MPI implementation of the submatrix method to compute an approximate inverse of matrices, as well as their inverse p-th roots[8].
- SFG-spectra-tool - A C++/MPI program to quickly compute the sum-frequency-generation spectrum for larger aqeous systems[5]. In the program, the spectrum is calculated based on the surface-specific velocity-velocity time correlation function formalism, developed by T. Ohto and Co-workers[9]. The formalism has been further extended to study time-dependent phenomena[10] and confined systems.
- FFTFPGA - An OpenCL library for computing 1D, 2D and 3D Fast Fourier Transformations on FPGAs. The API of this library has been integrated into CP2K as an optional backend for computing plane wave FFT calculations. It has been tested for Intel Arria 10 GX 1150 and Stratix 10 GX 2800 FPGAs with FFT sizes up to 2563[11].
References
[1] Kühne et al., J. Chem. Phys. 152, 194103 (2020).
[2] Kapil et al., Comp. Phys. Comm. 236, 214–223 (2018).
[3] T. Spura, C. John, S. Habershon and T. D. Kühne, Mol. Phys. 113, 808 (2015).
[4] D. Ojha, A. Henao and T. D. Kühne, J. Chem. Phys. 148, 102328 (2018).
[5] N. K. Kaliannan, A. Henao, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata and T. D. Kühne, Mol. Phys. 118, 1620358 (2019).
[6] F. Calcavecchia and T. D. Kühne, Zeitschrift für Naturforschung A 73, 845 (2018).
[7] J. Kessler, F. Calcavecchia and T. D. Kühne, arXiv:1904.10251 (2019).
[8] M. Lass, S. Mohr, H. Wiebeler, T. D. Kühne, C. Plessl, arXiv:1710.10899 (2017).
[9] T. Ohto, K. Usui, T. Hasegawa, M. Bonn and Y. Nagata, J. Chem. Phys. 143, 12470 (2015).
[10] D. Ojha, N. K. Kaliannan, and T. D. Kühne, Commun. Chem. 2, 116 (2019).
[11] A. Ramaswami, T. Kenter, T. D. Kühne and C. Plessl, arXiv:2006.08435 (2020).
Head
Prof. Dr. Thomas Kühne
Theoretical Chemistry - Research Group Kühne
Lehrstuhlinhaber - Dynamics of Condensed Matter
