Search Results - "Scheurer, Ch"

The impact of approximate VSCF schemes and curvilinear coordinates on the anharmonic vibrational frequencies of formamide and thioformamide by Bounouar, M., Scheurer, Ch

“…The accuracy of the vibrational self-consistent field (VSCF) method for the computation of anharmonic vibrational frequencies in the infrared (IR) spectrum of…”
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Reducing the vibrational coupling network in N-methylacetamide as a model for ab initio infrared spectra computations of peptides by Bounouar, M., Scheurer, Ch

“…The N-methylacetamide (NMA) molecule is studied as a model to develop scalable algorithms for the simulation of multi-dimensional infrared (IR) spectra of…”
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Optimizations of the eigensolvers in the ELPA library by Kůs, P., Marek, A., Köcher, S.S., Kowalski, H.-H., Carbogno, C., Scheurer, Ch, Reuter, K., Scheffler, M., Lederer, H.

“…•The performance of eigenvector calculation using the ELPA library improves on new architectures.•A modern object-oriented API brings new possibilities of the…”
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Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations by Köcher, S.S., Schleker, P.P.M., Graf, M.F., Eichel, R.-A., Reuter, K., Granwehr, J., Scheurer, Ch

“…[Display omitted] •The GIPAW method yields reliable chemical shifts for Li diamagnetic solids.•Induced current effects of nearest neighbour heavy atoms on Li…”
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Optimizations of the Eigensolvers in the ELPA Library by Kus, P, Marek, A, Koecher, S. S, Kowalski, H. -H, Carbogno, C, Scheurer, Ch, Reuter, K, Scheffler, M, Lederer, H

“…Parallel Computing 85, pp 167-177 (2019) The solution of (generalized) eigenvalue problems for symmetric or Hermitian matrices is a common subtask of many…”
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Twist dynamics of 9-(N-carbazolyl)-anthracene: effects of Intramolecular Vibrational Redistribution and non-adiabatic transitions in coupled bright and dark states by Giraud-Girard, J., Manz, J., Scheurer, Ch

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