Performance of parallel TURBOMOLE for density functional calculations

Arnim, Malte von; Ahlrichs, Reinhart

doi:10.1002/(sici)1096-987x(19981130)19:15<1746::aid-jcc7>3.3.co;2-m

Cited by 393 publications

(53 citation statements)

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“…The exchange-correlation functional in our study is local in time and is adiabatic, which indicates that the exchange correlation functional is the ground-state functional with the density at time t. The PBE functional [29][30][31][32] [33][34][35][36]. The inner electrons were described by the relative effective core potential.…”

Section: Calculations Methodsmentioning

confidence: 99%

Plasmonlike resonances in atomic chains: A time-dependent density-functional theory study

et al. 2014

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We studied plasmonlike resonances in one-dimensional (1D) atomic chain systems by using time-dependent density-functional theory (TDDFT) and local density functional theory. Recent TDDFT studies have shown the coexistence of longitudinal and transverses collective plasmonlike resonances in the atomic chains of simple and noble metals. Such atomic chains contain only a few atoms. The induced polarization occurs along the atomic chain in longitudinal mode and perpendicular to the atomic chain in transverse mode. To understand the emergence of plasmonlike resonance in 1D atomic chains better, we studied carbon chains in which plasmonic resonances are not expected to occur. We used TDDFT to study the emergence of collective resonances in various forms of carbon chains, cumulenes C n H 4 , polyynes C n H 2 , and alkenes C n H n+2 . The excitation energy and dipole oscillation strengths of these systems were determined through TDDFT by using the TURBOMOLE package. We determined how collective plasmonlike resonances arise from single-electron excitations when the number of electrons increases as the carbon chain lengthens. The collective excitation behavior is then compared with that of metallic atomic chains. Our TDDFT results showed longitudinal collective modes for cumulenes and polyynes, as well as for finite-length chains. These collective excitations exhibit the same behavior as that of longitudinal "plasmon" previously identified in sodium and silver chains, although polyynes are gapped in the long chain limit. Such longitudinal excitations are absent in alkenes. However, unlike metal atomic chains, carbon chains exhibited no transverse collective mode. The band structure of periodic atomic chains was calculated by using the standard local density functional method. These structures were used to interpret the results and to relate the single-electron excitation to the collective plasmonlike response. Within the one-particle quantum-well picture, the longitudinal mode in the linear atomic chain arises from intraband transition with q = 1, where q is the quantum number of quantum wells. q = 1 intraband transitions can be found in metallic (e.g., Na) chains and in carbon chains (cumulenes and polyynes), such longitudinal collective mode is rather "generic". Meanwhile, the transverse modes of the sodium chains are attributed to interband transitions with an even q (dominated by q = 0), and such transverse collective excitations only form if the allowed q = 0 transitions occur between bands that are parallel to each other. Such bands can be found in simple metals, but not in carbon chains.

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Section: Calculations Methodsmentioning

confidence: 99%

Plasmonlike resonances in atomic chains: A time-dependent density-functional theory study

et al. 2014

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“…1B) was used for the mechanistic investigation on the cluster model, after protein equilibration. The QM calculations in the mechanistic study and within QM/DMD are done using Turbomole, 76 utilizing the Resolution of Identity 77 and multipole accelerated resolution of identity 78 to speed up the calculations. The unrestricted DFT 79 was used for QM, due to the size of the mechanistically important region.…”

Section: -55mentioning

confidence: 99%

Predictive methods for computational metalloenzyme redesign – a test case with carboxypeptidase A

Valdez

Morgenstern

Eberhart

et al. 2016

Phys. Chem. Chem. Phys.

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“…We performed spin-free DFT geometry optimization and analytical frequency calculations with the TURBOMOLE 5.10 package [55][56][57] employing the PBE0 exchange-correlation (xc) functional 58,59 in conjunction with the def-TZVP (triple-ζ valence polarization) basis sets. 60 For the heavy elements (uranium and xenon) small-core effective potentials were utilized.…”

Section: A Geometry Optimization and Harmonic Frequenciesmentioning

confidence: 99%

The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices

Tecmer¹,

Lingen²,

Gomes

et al. 2012

The Journal of Chemical Physics

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The electronic spectrum of the CUO molecule was investigated with the IHFSCC-SD (intermediate Hamiltonian Fock-space coupled cluster with singles and doubles) method and with TD-DFT (timedependent density functional theory) employing the PBE and PBE0 exchange-correlation functionals. The importance of both spin-orbit coupling and correlation effects on the low-lying excitedstates of this molecule are analyzed and discussed. Noble gas matrix effects on the energy ordering and vibrational frequencies of the lowest electronic states of the CUO molecule were investigated with density functional theory (DFT) and TD-DFT in a supermolecular as well as a frozen density embedding (FDE) subsystem approach. This data is used to test the suitability of the FDE approach to model the influence of different matrices on the vertical electronic transitions of this molecule. The most suitable potential was chosen to perform relativistic wave function theory in density functional theory calculations to study the vertical electronic spectra of the CUO and CUONg 4 with the IHFSCC-SD method.

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Performance of parallel TURBOMOLE for density functional calculations

Cited by 393 publications

References 0 publications

Plasmonlike resonances in atomic chains: A time-dependent density-functional theory study

Plasmonlike resonances in atomic chains: A time-dependent density-functional theory study

Predictive methods for computational metalloenzyme redesign – a test case with carboxypeptidase A

The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices

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