TY - JOUR
AU - Elgabarty, Hossam
AU - Kaliannan, Naveen Kumar
AU - Kühne, Thomas D.
ID - 13237
JF - Scientific Reports
TI - Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse
VL - 9
ER -
TY - JOUR
AB - Approximate computing has shown to provide new ways to improve performance
and power consumption of error-resilient applications. While many of these
applications can be found in image processing, data classification or machine
learning, we demonstrate its suitability to a problem from scientific
computing. Utilizing the self-correcting behavior of iterative algorithms, we
show that approximate computing can be applied to the calculation of inverse
matrix p-th roots which are required in many applications in scientific
computing. Results show great opportunities to reduce the computational effort
and bandwidth required for the execution of the discussed algorithm, especially
when targeting special accelerator hardware.
AU - Lass, Michael
AU - Kühne, Thomas
AU - Plessl, Christian
ID - 20
IS - 2
JF - Embedded Systems Letters
SN - 1943-0663
TI - Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots
VL - 10
ER -
TY - CONF
AB - We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following the idea of Approximate Computing, we allow imprecision in the final result in order to utilize the sparsity of the input matrix and to allow massively parallel execution. For an n x n matrix, the proposed algorithm allows to distribute the calculations over n nodes with only little communication overhead. The result matrix exhibits the same sparsity pattern as the input matrix, allowing for efficient reuse of allocated data structures.
We evaluate the algorithm with respect to the error that it introduces into calculated results, as well as its performance and scalability. We demonstrate that the error is relatively limited for well-conditioned matrices and that results are still valuable for error-resilient applications like preconditioning even for ill-conditioned matrices. We discuss the execution time and scaling of the algorithm on a theoretical level and present a distributed implementation of the algorithm using MPI and OpenMP. We demonstrate the scalability of this implementation by running it on a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup of 665x compared to single-threaded execution.
AU - Lass, Michael
AU - Mohr, Stephan
AU - Wiebeler, Hendrik
AU - Kühne, Thomas
AU - Plessl, Christian
ID - 1590
KW - approximate computing
KW - linear algebra
KW - matrix inversion
KW - matrix p-th roots
KW - numeric algorithm
KW - parallel computing
SN - 978-1-4503-5891-0/18/07
T2 - Proc. Platform for Advanced Scientific Computing (PASC) Conference
TI - A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
ER -
TY - JOUR
AU - Müller, Patrick
AU - Karhan, Kristof
AU - Krack, Matthias
AU - Gerstmann, Uwe
AU - Schmidt, Wolf Gero
AU - Bauer, Matthias
AU - Kühne, Thomas D.
ID - 16321
JF - Journal of Computational Chemistry
SN - 0192-8651
TI - Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
ER -
TY - JOUR
AU - Sahoo, Sudhir
AU - Kormath Madam Raghupathy, Ramya
AU - Kühne, Thomas D.
AU - Mirhosseini, Hossein
ID - 13209
IS - 37
JF - J. Phys. Chem. C
TI - Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water
VL - 122
ER -
TY - JOUR
AU - Kormath Madam Raghupathy, Ramya
AU - Wiebeler, Hendrik
AU - Kühne, Thomas
AU - Felser, Claudia
AU - Mirhosseini, Hossein
ID - 13210
IS - 19
JF - Chemistry of Materials
TI - Database screening of ternary chalcogenides for p-type transparent conductors
VL - 30
ER -
TY - JOUR
AU - Müller, Patrick
AU - Karhan, Kristof
AU - Krack, Matthias
AU - Gerstmann, Uwe
AU - Schmidt, Wolf Gero
AU - Bauer, Matthias
AU - Kühne, Thomas D.
ID - 13405
JF - Journal of Computational Chemistry
SN - 0192-8651
TI - Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
ER -
TY - JOUR
AU - Zimmer, Peter
AU - Müller, Patrick
AU - Burkhardt, Lukas
AU - Schepper, Rahel
AU - Neuba, Adam
AU - Steube, Jakob
AU - Dietrich, Fabian
AU - Flörke, Ulrich
AU - Mangold, Stefan
AU - Gerhards, Markus
AU - Bauer, Matthias
ID - 16319
JF - European Journal of Inorganic Chemistry
SN - 1434-1948
TI - N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction
ER -
TY - JOUR
AB - A numerically efficient yet highly accurate implementation of the crystal orbital Hamilton population (COHP) scheme for plane-wave calculations is presented. It is based on the projector-augmented wave (PAW) formalism in combination with norm-conserving pseudopotentials and allows to extract chemical interactions between atoms from band-structure calculations even for large and complex systems. The potential of the present COHP implementation is demonstrated by an in-depth analysis of the intensively investigated metal-insulator transition in atomic-scale indium wires self-assembled on the Si(111) surface. Thereby bond formation between In atoms of adjacent zigzag chains is found to be instrumental for the phase change. © 2017 Wiley Periodicals, Inc.
AU - Lücke, Andreas
AU - Gerstmann, Uwe
AU - Kühne, Thomas D.
AU - Schmidt, Wolf G.
ID - 13238
IS - 26
JF - Journal of Computational Chemistry
KW - density functional theory
KW - bonding
KW - crystal orbital Hamilton population
KW - indium nanowires
KW - phase transition
TI - Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition
VL - 38
ER -
TY - JOUR
AU - Azadi, Sam
AU - Kühne, Thomas D.
ID - 13239
IS - 8
JF - The Journal of Chemical Physics
TI - High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
VL - 146
ER -