Giovanni Scalmani

Giovanni Scalmani

Email: giovanni@gaussian.com

Research Scientist, Gaussian Inc.
Ph.D., University of Milan (Italy)
EU-TMR post-doctoral fellow, Université de Mons Hainaut (Belgium)
Researcher, University of Naples "Federico II" (Italy)

Contributions to Gaussian: Polarizable Continuum Model (PCM) of solvation (analytic derivatives, excited states, chiroptical properties, ONIOM-PCM); implementation of DFT functionals and functional derivatives; TD-DFT gradients; parallelization and general performance improvements.

Research Interests

  • Density Functional Theory (DFT), Time Dependent DFT (TD-DFT) and the two-component Generalized Kohn-Sham (GKS) methods
  • Development and application of DFT to the study of relativistic effects and noncollinear magnetism in molecules and solids
  • Development of the Polarizable Continuum Model (PCM) of solvation
  • Extension of the PCM model of solvation to semiempirical methods (PM6), DFTB, correlated methods (CC and DB), and chiroptical spectroscopic methods (VCD, ROA, etc.)
  • High performance computing on heterogeneous architectures

Selected Publications

Bulik, I. W., Scalmani, G., Frisch, M. J., Scuseria, G. E.,  "Noncollinear density functional theory having proper invariance and local torque properties." Phys. Rev. B  87 (2013) 035117.

Austin, A., Petersson, G., Frisch, M., Dobek, F. J., Scalmani, G., and Throssell, K., "A density functional with spherical atom dispersion terms", J. Chem. Theory and Comput. 8 (2012) 4989.

Scalmani, G., Frisch, M.J., “A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation”, J. Chem. Theory Comput. 8 (2012) 2193-2196.

Lipparini, F., Scalmani, G., Mennucci, B., Frisch, M.J., "Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations”, J. Chem. Theory Comput. 7 (2011) 610-617.

Scalmani, G., Frisch, M.J., “Comment on ‘A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/gaussian approach’ [J. Chem. Phys. 133, 244111 (2010)]”, J. Chem. Phys. 134 (2011) 117101.

Polavarapu, P.L., Scalmani, G., Hawkins, E.K., Rizzo, C., Jeirath, N., Ibnusaud, I., Habel, D., Nair, D.S., Haleema, S., “Importance of solvation in understanding the chiroptical spectra of natural products in solution phase: garcinia acid dimethyl ester”, J. Nat. Prod. 74 (2011) 321.

Caricato, M., Scalmani, G., Frisch, M.J., “Brueckner doubles coupled cluster method with the polarizable continuum model of solvation”, J. Chem. Phys. 134 (2011) 244113.

Trani, F., Scalmani, G., Zheng, G.S., Carnimeo, I., Frisch, M.J., Barone, V., “Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States”, J. Chem. Theory Comput. 7 (2011) 3304-3313.

Caricato, M., Scalmani, G., “On the Importance of the Orbital Relaxation in Ground-State Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation”, J. Chem. Theory Comput. 7 (2011) 4012-4018.

Caricato, M., Scalmani, G., Trucks, G.W., Frisch, M.J., “Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation”, J. Phys.Chem. Lett. 1 (2010) 2369-2373.

Lipparini, F., Scalmani, G., Mennucci, B., Cances, E., Caricato, M., Frisch, M.J., “A variational formulation of the polarizable continuum model”, J. Chem. Phys. 133 (2010) 014106.

Biczysko, M., Panek, P., Scalmani, G., Bloino, J., Barone, V., “Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies”, J. Chem. Theory Comput. 6 (2010) 2115-2125.

Cappelli, C., Monti, S., Scalmani, G., Barone, V., “On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation”, J. Chem. Theory Comput. 6 (2010) 1660-1669.

Scalmani, G., Frisch, M.J. "Continuous surface charge polarizable continuum models of solvation. I. General formalism", J. Chem. Phys. 132 (2010) 114110.

Caricato, M., Mennucci, B., Scalmani, G., Trucks, G.W., Frisch, M.J. "Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach", J. Chem. Phys. 132 (2010) 084102.

Le Bahers, T., Pauporte, T., Scalmani, G., Adamo, C., Ciofini, I. "A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells", Phys. Chem. Chem. Phys. 11 (2009) 11276-11284.

Henderson, T.M., Izmaylov, A.F., Scalmani, G., Scuseria, G.E. "Can short-range hybrids describe long-range-dependent properties?", J. Chem. Phys. 131 (2009) 044108.

Improta, R., Scalmani, G., Frisch, M.J., Barone, V. "Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach", J. Chem. Phys. 127 (2007) 074504.

Improta, R., Barone, V., Scalmani, G., Frisch, M.J. "A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution", J. Chem. Phys. 125 (2006) 054103.

Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G. "Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory", J. Chem. Phys. 124 (2006) 124520.

Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V. "Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model", J. Chem. Phys. 124 (2006) 094107.

Scalmani, G., Barone, V., Kudin, K.N., Pomelli, C.S., Scuseria, G.E., Frisch, M.J. "Achieving linear-scaling computational cost for the polarizable continuum model of solvation", Theor. Chem. Acc. 111 (2004) 90-100.

Cossi, M., Rega, N., Scalmani, G., Barone, V. "Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model", J. Comp. Chem. 24 (2003) 669-681.

Cossi, M., Scalmani, G., Rega, N., Barone, V. "New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution", J. Chem. Phys. 117 (2002) 43-54.

Sosa, C.P., Scalmani, G., Gomperts, R., Frisch, M.J. "Ab initio quantum chemistry on a ccNUMA architecture using OpenMP", Parallel Computing, 26 (2000) 843-856.

 


Last update: 27 February 2014