Full Text Journal Articles by
Author Savio Laricchia

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Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

Szymon Śmiga, Eduardo Fabiano, Savio Laricchia, Lucian A Constantin, Fabio Della Sala,

We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2015, 142(15):154121]

Cited: 2 times

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Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory.

Savio Laricchia, Lucian A Constantin, Eduardo Fabiano, Fabio Della Sala,

We tested Laplacian-level meta-generalized gradient approximation (meta-GGA) noninteracting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We considered several well-known Laplacian-level meta-GGAs from the literature (bare GE4, modified GE4, and the MGGA functional of Perdew and Constantin (Phys. Rev. B 2007,75, 155109)), as well as two newly designed ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2014, 10(1):164-179]

Cited: 11 times

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Structure, electronic, and optical properties of TiO2 atomic clusters: an ab initio study.

Letizia Chiodo, Martin Salazar, Aldo H Romero, Savio Laricchia, Fabio Della Sala, Angel Rubio,

Atomic clusters of TiO(2) are modeled by means of state-of-the-art techniques to characterize their structural, electronic and optical properties. We combine ab initio molecular dynamics, static density functional theory, time-dependent density functional theory, and many body techniques, to provide a deep and comprehensive characterization of these systems. TiO(2) clusters can ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2011, 135(24):244704]

Cited: 10 times

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