529 citations · 2.3k across the 42 of their papers we have counts for
42 papers
Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning
Aditi Singh, Subrata Jana, Lucian A. Constantin +3
Range-separated hybrid functionals (RSH) with ``ionization energy'' and/or ``optimal tuning'' of the screening parameter have proven to be among the most practical and accurate app…
Towards adiabatic-connection interpolation model with broader applicability
Lucian A. Constantin, Szymon Śmiga, Fabio Della Sala
The Adiabatic Connection Integrand Interpolation (ACII) method represents a general path for calculating correlation energies in electronic systems within the Den sity Functional T…
Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
Lucian A. Constantin, Subrata Jana, Szymon Śmiga +1
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being in principle exact in the weak-inte…
Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost
Kimberly J. Daas, Derk P. Kooi, Nina C. Peters +4
Non-covalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we pr…
Gaussian expansion of Yukawa non-local kinetic energy functionals: application to metal clusters
F. Sarcinella, S. Śmiga, F. Della Sala +1
The development of kinetic energy (KE) functionals is one of the current challenges in density functional theory (DFT). The Yukawa non-local KE functionals [Phys. Rev. B 103, 15512…
Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit
S. Śmiga, F. Della Sala, P. Gori-Giorgi +1
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If t…
Noncovalent interactions from models for the Møller-Plesset adiabatic connection
Timothy J. Daas, Eduardo Fabiano, Fabio Della Sala +2
Given the omnipresence of non-covalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate m…
Laplacian-Level Quantum Hydrodynamic Theory for Plasmonics
Henrikh M. Baghramyan, Fabio Della Sala, Cristian Ciracì
An accurate description of the optical response of subwavelength metallic particles and nanogap structures is a key problem of plasmonics. Quantum hydrodynamic theory (QHT) has eme…
Investigation of the exchange-correlation potential of functionals based on the adiabatic connection interpolation
E. Fabiano, S. Śmiga, S. Giarrusso +4
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate referen…
Nanowire-Intensified MEF in Hybrid Polymer-Plasmonic Electrospun Filaments
Andrea Camposeo, Radoslaw Jurga, Maria Moffa +5
Hybrid polymer-plasmonic nanostructures might combine high enhancement of localized fields from metal nanoparticles with light confinement and long-range transport in subwavelength…
Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
L. A. Constantin, E. Fabiano, F. Della Sala
Kinetic energy (KE) approximations are key elements in orbital-free density functional theory. To date, the use of non-local functionals, possibly employing system dependent parame…
Restoring size consistency of approximate functionals constructed from the adiabatic connection
S. Vuckovic, P. Gori-Giorgi, F. Della Sala +1
Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive feature…
Assessment of interaction-strength interpolation formulas for gold and silver clusters
S. Giarrusso, P. Gori-Giorgi, F. Della Sala +1
The performance of functionals based on the idea of interpolating between the weak and the strong-interaction limits the global adiabatic-connection integrand is carefully studied…
Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
S. Śmiga, E. Fabiano, L. A. Constantin +1
The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where…
The interaction-strength interpolation method for main-group chemistry: benchmarking, limitations, and perspectives
E. Fabiano, P. Gori-Giorgi, M. Seidl +1
We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation betwe…
Hartree potential dependent exchange functional
L. A. Constantin, E. Fabiano, F. Della Sala
We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the d…
Enhancement of radiative processes in nanofibers with embedded plasmonic nanoparticles
Radoslaw Jurga, Fabio Della Sala, Dario Pisignano +1
Efficient manipulation and long distance transport of single-photons is a key component in nanoscale quantum optics. In this letter, we study the emission properties of an individu…
Semiclassical atom theory applied to solid-state physics
L. A. Constantin, A. Terentjevs, F. Della Sala +2
Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be ap…
Semilocal density functional theory with correct surface asymptotics
L. A. Constantin, E. Fabiano, J. M. Pitarke +1
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large sy…
Quantum Hydrodynamic Theory for Plasmonics: Impact of the Electron Density Tail
Cristian Ciracì, Fabio Della Sala
Multiscale plasmonic systems e.g. extended metallic nanostructures with sub-nanometer inter-distances) play a key role in the development of next-generation nano-photonic devices.…
Assessment of the TCA functional in computational chemistry and solid-state physics
E. Fabiano, L. A. Constantin, A. Terentjevs +2
We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional [J. Chem. Phys. 128:034101 (2008)] for a variety of electronic systems. We find…
Accurate non-covalent interaction energies via an efficient MP2 scaling procedure
E. Fabiano, F. Della Sala, I. Grabowski
Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propos…
Subsystem density functional theory with meta generalized gradient approximation exchange-correlation functionals
S. Śmiga, E. Fabiano, S. Laricchia +2
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals…
Global hybrids from the semiclassical atom theory satisfying the local density linear response
E. Fabiano, L. A. Constantin, P. Cortona +1
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy…