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- Lucian A. Constantin, Eduardo Fabiano, Savio Laricchia, Fabio Della Sala
- Physical review letters
- 2011

We use the asymptotic expansions of the semiclassical neutral atom as a reference system in density functional theory to construct accurate generalized gradient approximations (GGAs) for theâ€¦ (More)

- Szymon Åšmiga, Eduardo Fabiano, Savio Laricchia, Lucian A. Constantin, Fabio Della Sala
- The Journal of chemical physics
- 2015

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-bondedâ€¦ (More)

- Savio Laricchia, Lucian A. Constantin, Eduardo Fabiano, Fabio Della Sala
- Journal of chemical theory and computation
- 2014

We tested Laplacian-level meta-generalized gradient approximation (meta-GGA) noninteracting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We considered severalâ€¦ (More)

- Savio Laricchia, Eduardo Fabiano, Fabio Della Sala
- The Journal of chemical physics
- 2010

The Kohn-Sham equations with constrained electron density are extended to hybrid exchange-correlation (XC) functionals. We derive the frozen density embedding generalized Kohn-Sham (FDE-GKS) schemeâ€¦ (More)

- Eduardo Fabiano, Savio Laricchia, Fabio Della Sala
- The Journal of chemical physics
- 2014

We extend the frozen density embedding theory to non-integer subsystems' particles numbers. Different features of this formulation are discussed, with special concern for approximate embeddingâ€¦ (More)

- Savio Laricchia, Eduardo Fabiano, Fabio Della Sala
- The Journal of chemical physics
- 2012

We analyze the accuracy of the frozen density embedding (FDE) method, with hybrid and orbital-dependent exchange-correlation functionals, for the calculation of the total interaction energies ofâ€¦ (More)

- Savio Laricchia, Eduardo Fabiano, Lucian A. Constantin, Fabio Della Sala
- Journal of chemical theory and computation
- 2011

We present a new class of noninteracting kinetic energy (KE) functionals, derived from the semiclassical-atom theory. These functionals are constructed using the link between exchange and kineticâ€¦ (More)

- Letizia Chiodo, Martin R Salazar, Aldo H. Romero, Savio Laricchia, Fabio Della Sala, Angel Rubio
- The Journal of chemical physics
- 2011

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, staticâ€¦ (More)

- Savio Laricchia, Eduardo Fabiano, Fabio Della Sala
- The Journal of chemical physics
- 2013

We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-stateâ€¦ (More)

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