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Your search keyword '"Provasi, D."' showing total 11 results
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11 results on '"Provasi, D."'

1. Promoting transparency and reproducibility in enhanced molecular simulations

Author

Bonomi, M., Bussi, G., Camilloni, C., Tribello, G.A., Banáš, P., Barducci, A., Bernetti, M., Bolhuis, P.G., Bottaro, S., Branduardi, D., Capelli, R., Carloni, P., Ceriotti, M., Cesari, A., Chen, H., Chen, W., Colizzi, F., De, S., De La Pierre, M., Donadio, D., Drobot, V., Ensing, B., Ferguson, A.L., Filizola, M., Fraser, J.S., Fu, H., Gasparotto, P., Gervasio, F.L., Giberti, F., Gil-Ley, A., Giorgino, T., Heller, G.T., Hocky, G.M., Iannuzzi, M., Invernizzi, M., Jelfs, K.E., Jussupow, A., Kirilin, E., Laio, A., Limongelli, V., Lindorff-Larsen, K., Löhr, T., Marinelli, F., Martin-Samos, L., Masetti, M., Meyer, R., Michaelides, A., Molteni, C., Morishita, T., Nava, M., Paissoni, C., Papaleo, E., Parrinello, M., Pfaendtner, J., Piaggi, P., Piccini, G.M., Pietropaolo, A., Pietrucci, F., Pipolo, S., Provasi, D., Quigley, D., Raiteri, Paolo, Raniolo, S., Rydzewski, J., Salvalaglio, M., Sosso, G.C., Spiwok, V., Šponer, J., Swenson, D.W.H., Tiwary, P., Valsson, O., Vendruscolo, M., Voth, G.A., White, A., Bonomi, M., Bussi, G., Camilloni, C., Tribello, G.A., Banáš, P., Barducci, A., Bernetti, M., Bolhuis, P.G., Bottaro, S., Branduardi, D., Capelli, R., Carloni, P., Ceriotti, M., Cesari, A., Chen, H., Chen, W., Colizzi, F., De, S., De La Pierre, M., Donadio, D., Drobot, V., Ensing, B., Ferguson, A.L., Filizola, M., Fraser, J.S., Fu, H., Gasparotto, P., Gervasio, F.L., Giberti, F., Gil-Ley, A., Giorgino, T., Heller, G.T., Hocky, G.M., Iannuzzi, M., Invernizzi, M., Jelfs, K.E., Jussupow, A., Kirilin, E., Laio, A., Limongelli, V., Lindorff-Larsen, K., Löhr, T., Marinelli, F., Martin-Samos, L., Masetti, M., Meyer, R., Michaelides, A., Molteni, C., Morishita, T., Nava, M., Paissoni, C., Papaleo, E., Parrinello, M., Pfaendtner, J., Piaggi, P., Piccini, G.M., Pietropaolo, A., Pietrucci, F., Pipolo, S., Provasi, D., Quigley, D., Raiteri, Paolo, Raniolo, S., Rydzewski, J., Salvalaglio, M., Sosso, G.C., Spiwok, V., Šponer, J., Swenson, D.W.H., Tiwary, P., Valsson, O., Vendruscolo, M., Voth, G.A., and White, A.

Abstract

© 2019, Springer Nature America, Inc. The PLUMED consortium unifies developers and contributors to PLUMED, an open-source library for enhanced-sampling, free-energy calculations and the analysis of molecular dynamics simulations. Here, we outline our efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations.

Published
2019

2. The role of quantal fluctuations in the optical response of small metal clusters

Author

Fortini, A, Mazzola, M, Mina, A, Provasi, D, Colo, G, Onida, G, Roman, H, Broglia, R, Fortini A., Mazzola M., Mina A., Provasi D., Colo G., Onida G., Roman H. E., Broglia R. A., Fortini, A, Mazzola, M, Mina, A, Provasi, D, Colo, G, Onida, G, Roman, H, Broglia, R, Fortini A., Mazzola M., Mina A., Provasi D., Colo G., Onida G., Roman H. E., and Broglia R. A.

Abstract

We present an ab initio calculation of the line shape of the photoabsorption spectrum of Na8 and Na+9 clusters at zero temperature, including the polarization effect driven by the electron-plasmon coupling, together with the electron-phonon coupling. The electron-plasmon coupling is found to yield a significant lowering of the energy centroid of the plasmons, whereas the main effect the electron-phonon coupling has is to smooth the spectrum. © 2005 IOP Publishing Ltd.

Published
2005

3. Electron-phonon interaction

Author

Provasi, D, Breda, N, Broglia, R, Colo, G, Roman, H, Onida, G, Provasi D., Breda N., Broglia R., Colo G., Roman H., Onida G., Provasi, D, Breda, N, Broglia, R, Colo, G, Roman, H, Onida, G, Provasi D., Breda N., Broglia R., Colo G., Roman H., and Onida G.

Abstract

The matrix elements of the deformation potential of (Formula presented) are calculated by means of a simple, yet accurate solution of the electron-phonon coupling problem in fullerenes, based on a parametrization of the ground-state electronic density of the system in terms of (Formula presented) hybridized orbitals. The value of the calculated dimensionless total electron-phonon coupling constant is (Formula presented) an order of magnitude smaller than in (Formula presented) consistent with the lack of a superconducting phase transition in (Formula presented) fullerite, and in overall agreement with measurements of the broadening of Raman peaks in (Formula presented) We also calculate the photoemission cross section of (Formula presented) which is found to display less structure than that associated with (Formula presented) in overall agreement with the experimental findings. © 2000 The American Physical Society.

Published
2000

4. Giant resonances and photoemission in atomic quantum wires

Author

Provasi, D, Breda, N, Broglia, R, Colo, G, Lorenzoni, A, Roman, H, Provasi D., Breda N., Broglia R. A., Colo G., Lorenzoni A., Roman H. E., Provasi, D, Breda, N, Broglia, R, Colo, G, Lorenzoni, A, Roman, H, Provasi D., Breda N., Broglia R. A., Colo G., Lorenzoni A., and Roman H. E.

Abstract

The electromagnetic response and photoemission spectrum of a linear carbon chain are obtained from ab initio calculations of its electronic structure and vibrational modes. Theoretical results are presented for a chain of 5 atoms for which the photoabsorption and photoemission spectra have been measured experimentally. The theory accurately accounts for the experimental observations.

Published
1999

6. PLUMED: a portable plugin for free-energy calculations with molecular dynamics

Author

Bonomi, M., Branduardi, D., Bussi, G., Camilloni, C., Provasi, D., Raiteri, Paolo, Donadio, D., Marinelli, F., Pietrucci, F., Broglia, R., Parrinello, M., Bonomi, M., Branduardi, D., Bussi, G., Camilloni, C., Provasi, D., Raiteri, Paolo, Donadio, D., Marinelli, F., Pietrucci, F., Broglia, R., and Parrinello, M.

Abstract

Here we present a program aimed at free-energy calculations in molecular systems. It consists of aseries of routines that can be interfaced with the most popular classical molecular dynamics (MD) codes through a simple patching procedure. This leaves the possibility for the user to exploit many different MD engines depending on the system simulated and on the computational resources available. Freeenergy calculations can be performed as a function of many collective variables, with a particular focus on biological problems, and using state-of-the-art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The present software, written in ANSI-C language, can be easily interfaced with both Fortran and C/C++ codes.

Published
2009

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