Search Results - "Th. Frauenheim"

DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method by Aradi, B, Hourahine, B, Frauenheim, Th

“…A new Fortran 95 implementation of the DFTB (density functional-based tight binding) method has been developed, where the sparsity of the DFTB system of…”
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Hybrid Density Functional Calculations of Formic Acid on Anatase TiO2(101) Surfaces by Kou, L, Frauenheim, Th, Rosa, A. L, Lima, E. N

“…Recent experimental observations suggested that the presence of oxygen vacancies on TiO2 surfaces affects the adsorption mode of formic acid ( Xu, M. ; Catal…”
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A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te) by Saha, Supriya, Pal, Sougata, Sarkar, Pranab, Rosa, A. L., Frauenheim, Th

“…We have developed a complete set of self‐consistent charge density‐functional tight‐binding parameters for ZnX (X = Zn, O, S, Se, Te, Cd, H, C, and N). The…”
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Unusual size dependence of the optical emission gap in small hydrogenated silicon nanoparticles by Wang, X., Zhang, R. Q., Lee, S. T., Niehaus, T. A., Frauenheim, Th

“…It is well known that the electronic and optical absorption gaps of hydrogenated silicon nanoparticles are inversely proportional to the particle size. Here,…”
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Analytical excited state forces for the time-dependent density-functional tight-binding method [J. Comp. Chem. 28, 2589] by Heringer, D., Niehaus, T. A., Wanko, M., Frauenheim, Th

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Toward Theoretical Analyis of Long-Range Proton Transfer Kinetics in Biomolecular Pumps by König, P. H, Ghosh, N, Hoffmann, M, Elstner, M, Tajkhorshid, E, Frauenheim, Th, Cui, Q

“…Motivated by the long-term goal of theoretically analyzing long-range proton transfer (PT) kinetics in biomolecular pumps, researchers made a number of…”
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A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology by Frauenheim, Th, Seifert, G., Elsterner, M., Hajnal, Z., Jungnickel, G., Porezag, D., Suhai, S., Scholz, R.

“…We outline recent developments in quantum mechanical atomistic modelling of complex materials properties that combine the efficiency of semi‐empirical…”
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N-doped ZnO nanowires: Surface segregation, the effect of hydrogen passivation and applications in spintronics by Xu, Hu, Rosa, A. L., Frauenheim, Th, Zhang, R. Q.

“…We employ density‐functional theory (DFT) within the generalized‐gradient approximation (GGA) to investigate the formation energies, electronic structure, and…”
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Prediction of energetically optimal single-walled carbon nanotubes for hydrogen physisorption by Fan, W. J., Zhang, R. Q., Teo, Boon K., Aradi, B., Frauenheim, Th

“…Hydrogen storage by carbon nanotubes (CNTs) is a challenging issue still in debate. Using an approximate density functional method augmented with a van der…”
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Self-Interaction and Strong Correlation in DFTB by Hourahine, B, Sanna, S, Aradi, B, Köhler, C, Niehaus, Th, Frauenheim, Th

“…The density functional based tight-binding (DFTB) method can benefit substantially from a number of developments in density functional theory (DFT) while also…”
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The Mechanism of Diamond Nucleation from Energetic Species by Lifshitz, Y., Th. Köhler, Th. Frauenheim, Guzmann, I., Hoffman, A., Zhang, R. Q., Zhou, X. T., Lee, S. T.

“…A model for diamond nucleation by energetic species (for example, bias-enhanced nucleation) is proposed. It involves spontaneous bulk nucleation of a diamond…”
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Simulation of Water Cluster Assembly on a Graphite Surface by Lin, C. S, Zhang, R. Q, Lee, S. T, Elstner, M, Frauenheim, Th, Wan, L. J

“…The assembly of small water clusters (H2O) n , n = 1−6, on a graphite surface is studied using a density functional tight-binding method complemented with an…”
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Anomalous size dependence of the luminescence in reconstructed silicon nanoparticles by Wang, X., Zhang, R. Q., Lee, S. T., Frauenheim, Th, Niehaus, T. A.

“…Using a time-dependent density-functional method, we investigated the effect of surface reconstruction in a series of hydrogen-capped silicon nanoparticles of…”
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A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules by Elstner, M., Frauenheim, Th, Kaxiras, E., Seifert, G., Suhai, S.

“…A common feature of traditional tight‐binding (TB) methods is the non‐self‐consistent solution of the eigenvalue problem of a Hamiltonian operator, represented…”
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Shape transition of medium-sized neutral silicon clusters by Sieck, A., Frauenheim, Th, Jackson, K. A.

“…Addressing the shape transition of silicon clusters, indicated by mobility experiments on silicon cluster cations with 24 to 30 atoms, we investigate the…”
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Theory of Threading Edge and Screw Dislocations in GaN by Elsner, J., Jones, R., Sitch, P. K., Porezag, V. D., Elstner, M., Frauenheim, Th, Heggie, M. I., Öberg, S., Briddon, P. R.

“…The atomic structures, electrical properties, and line energies for threading screw and threading edge dislocations of wurtzite GaN are calculated within the…”
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An Efficient LDA+U Based Tight Binding Approach by Sanna, Simone, Hourahine, B, Gallauner, Th, Frauenheim, Th

“…The functionals usually applied in DFT calculations have deficiencies in describing systems with strongly localized electrons such as transition metals or rare…”
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Molecular-Dynamics Study of the Fundamental Processes Involved in Subplantation of Diamondlike Carbon by Uhlmann, S., Frauenheim, Th, Lifshitz, Y.

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Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics by NIEHAUS, T. A, HERINGER, D, TORRALVA, B, FRAUENHEIM, Th

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Signatures in Vibrational Spectra of Ice Nanotubes Revealed by a Density Functional Tight Binding Method by Feng, C, Zhang, R. Q, Dong, S. L, Niehaus, Th. A, Frauenheim, Th

“…The geometry structures and vibrational infrared and resonant Raman spectra of ordered n-gonal water nanotubes, n = 5−7, were systematically studied using a…”
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