List of works - Dario Rocca

A block variational procedure for the iterative diagonalization of non-Hermitian random-phase approximation matrices.

scientific article

A first principle study of graphene functionalized with hydroxyl, nitrile, or methyl groups

scientific article published in January 2017

Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm-Dancoff Approximation

scientific article published in August 2014

Ab initio calculation of van der Waals bonded molecular crystals.

scientific article published on 22 May 2009

Ab initio calculations of optical absorption spectra: solution of the Bethe-Salpeter equation within density matrix perturbation theory.

scientific article published in October 2010

Advanced capabilities for materials modelling with Quantum ESPRESSO.

scientific article

Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

scientific article published on 22 February 2022

Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions.

scientific article published in February 2018

Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation

scientific article published on June 2017

Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

scientific article published on 29 October 2019

Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects. ⬇️

scientific article published on 17 March 2016

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

scientific article published on 21 February 2013

Electronic properties of several two dimensional halides from ab initio calculations

scientific article published on 03 April 2019

Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules

scientific article published on 23 September 2020

First-principles engineering of charged defects for two-dimensional quantum technologies

scientific article published on 6 December 2017

Germanium nanoparticles with non-diamond core structures for solar energy conversion

scholarly article by Márton Vörös et al published 2014 in Journal of Materials Chemistry A

High-Energy Excitations in Silicon Nanoparticles

scientific article published on 01 November 2009

High-Pressure Core Structures of Si Nanoparticles for Solar Energy Conversion

scientific article published in Physical Review Letters

Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids

scientific article published on 19 May 2021

Improving the Efficiency of Beyond-RPA Methods within the Dielectric Matrix Formulation: Algorithms and Applications to the A24 and S22 Test Sets

scientific article published on 11 October 2017

Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel

scientific article

Increasing impact ionization rates in Si nanoparticles through surface engineering: A density functional study

scholarly article in Physical Review B, vol. 87 no. 15, April 2013

Molecular design of photoactive acenes for organic photovoltaics.

scientific article published in May 2009

Random phase approximation correlation energy using a compact representation for linear response functions: application to solids

scientific article published on 06 January 2016

Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: theory and applications to the benzene dimer

scientific article published in May 2014

Turbo charging time-dependent density-functional theory with Lanczos chains.

scientific article published in April 2008

Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene.

scientific article published on 29 June 2017

Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods

scientific article published on 01 July 2007

List of works by Dario Rocca

A block variational procedure for the iterative diagonalization of non-Hermitian random-phase approximation matrices.

A first principle study of graphene functionalized with hydroxyl, nitrile, or methyl groups

Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm-Dancoff Approximation

Ab initio calculation of van der Waals bonded molecular crystals.

Ab initio calculations of optical absorption spectra: solution of the Bethe-Salpeter equation within density matrix perturbation theory.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions.

Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation

Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects. ⬇️

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

Electronic properties of several two dimensional halides from ab initio calculations

Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules

First-principles engineering of charged defects for two-dimensional quantum technologies

Germanium nanoparticles with non-diamond core structures for solar energy conversion

High-Energy Excitations in Silicon Nanoparticles

High-Pressure Core Structures of Si Nanoparticles for Solar Energy Conversion

Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids

Improving the Efficiency of Beyond-RPA Methods within the Dielectric Matrix Formulation: Algorithms and Applications to the A24 and S22 Test Sets

Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel

Increasing impact ionization rates in Si nanoparticles through surface engineering: A density functional study

Molecular design of photoactive acenes for organic photovoltaics.

Random phase approximation correlation energy using a compact representation for linear response functions: application to solids

Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: theory and applications to the benzene dimer

Turbo charging time-dependent density-functional theory with Lanczos chains.

Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene.

Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods