Lista de obras - Luigi Genovese - Dominio Público Uruguay

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments ⬇️

artículo científico publicado en 2016

ABINIT: First-principles approach to material and nanosystem properties

article by Xavier Gonze et al published December 2009 in Computer Physics Communications

Accurate and efficient linear scaling DFT calculations with universal applicability. ⬇️

artículo científico publicado en 2015

Accurate complex scaling of three dimensional numerical potentials.

artículo científico publicado en 2013

Adsorption of small NaCl clusters on surfaces of silicon nanostructures

artículo científico publicado en 2009

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

artículo científico publicado en 2018

BOAST

Boron aggregation in the ground states of boron-carbon fullerenes

scholarly article by Stephan Mohr et al published 10 January 2014 in Physical Review B

Common workflows for computing material properties using different quantum engines

artículo científico publicado en 2021

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

artículo científico publicado en 2017

Daubechies wavelets as a basis set for density functional pseudopotential calculations

artículo científico publicado en 2008

Daubechies wavelets for linear scaling density functional theory ⬇️

artículo científico publicado en 2014

Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures

artículo científico publicado en 2009

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library.

artículo científico publicado en 2017

Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions.

artículo científico publicado en 2012

Efficient and accurate three-dimensional Poisson solver for surface problems

artículo científico publicado en 2007

Efficient solution of Poisson's equation with free boundary conditions.

artículo científico publicado en 2006

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

artículo científico publicado en 2011

Erratum “Tunable magnetic states in hexagonal boron nitride sheets” [Appl. Phys. Lett. 101, 132405 (2012)]

scholarly article published in Applied Physics Letters

First-principles prediction of stable SiC cage structures and their synthesis pathways

scholarly article in Physical Review B, vol. 82 no. 3, July 2010

Fragment approach to constrained density functional theory calculations using Daubechies wavelets ⬇️

artículo científico publicado en 2015

Low-energy boron fullerenes: Role of disorder and potential synthesis pathways

scholarly article in Physical Review B, vol. 83 no. 8, February 2011

Metallofullerenes as fuel cell electrocatalysts: a theoretical investigation of adsorbates on C59Pt

artículo científico publicado en 2010

Metastable exohedrally decorated Borospherene B40.

artículo científico publicado en 2017

Multipole-preserving quadratures for the discretization of functions in real-space electronic structure calculations ⬇️

scientific article published on 01 December 2015

Optimized energy landscape exploration using the ab initio based activation-relaxation technique

artículo científico publicado en 2011

Pressure-induced structural and magnetic phase transitions in ordered and disordered equiatomic FeCo

scholarly article in Physical Review B, vol. 88 no. 18, November 2013

Quantum-transport simulations with the Wigner-function formalism: Failure of conventional boundary-condition schemes

Recent developments in the ABINIT software package

Reproducibility in density functional theory calculations of solids

artículo científico publicado en 2016

Revisiting the domain model for lithium intercalated graphite ⬇️

Selecting boron fullerenes by cage-doping mechanisms

artículo científico publicado en 2013

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.

artículo científico publicado en 2017

Stable structures of exohedrally decorated C60-fullerenes

scholarly article in Carbon, vol. 129, April 2018

The CECAM electronic structure library and the modular software development paradigm

artículo científico publicado en 2020

The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters

artículo científico publicado en 2011

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods

artículo científico publicado en 2015

Transport in quantum devices: modelling contacts in the Wigner formalism

Tunable magnetic states in hexagonal boron nitride sheets

Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).

artículo científico publicado en 2011

Wavelet-based linear-response time-dependent density-functional theory

article published in 2012

X-Ray Magnetic Circular Dichroism Measurements in Ni up to 200 GPa: Resistant Ferromagnetism

artículo científico publicado en 2011

Lista de obras de Luigi Genovese

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments ⬇️

ABINIT: First-principles approach to material and nanosystem properties

Accurate and efficient linear scaling DFT calculations with universal applicability. ⬇️

Accurate complex scaling of three dimensional numerical potentials.

Adsorption of small NaCl clusters on surfaces of silicon nanostructures

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

BOAST

Boron aggregation in the ground states of boron-carbon fullerenes

Common workflows for computing material properties using different quantum engines

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Daubechies wavelets as a basis set for density functional pseudopotential calculations

Daubechies wavelets for linear scaling density functional theory ⬇️

Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library.

Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions.

Efficient and accurate three-dimensional Poisson solver for surface problems

Efficient solution of Poisson's equation with free boundary conditions.

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

Erratum “Tunable magnetic states in hexagonal boron nitride sheets” [Appl. Phys. Lett. 101, 132405 (2012)]

First-principles prediction of stable SiC cage structures and their synthesis pathways

Fragment approach to constrained density functional theory calculations using Daubechies wavelets ⬇️

Low-energy boron fullerenes: Role of disorder and potential synthesis pathways

Metallofullerenes as fuel cell electrocatalysts: a theoretical investigation of adsorbates on C59Pt

Metastable exohedrally decorated Borospherene B40.

Multipole-preserving quadratures for the discretization of functions in real-space electronic structure calculations ⬇️

Optimized energy landscape exploration using the ab initio based activation-relaxation technique

Pressure-induced structural and magnetic phase transitions in ordered and disordered equiatomic FeCo

Quantum-transport simulations with the Wigner-function formalism: Failure of conventional boundary-condition schemes

Recent developments in the ABINIT software package

Reproducibility in density functional theory calculations of solids

Revisiting the domain model for lithium intercalated graphite ⬇️

Selecting boron fullerenes by cage-doping mechanisms

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.

Stable structures of exohedrally decorated C60-fullerenes

The CECAM electronic structure library and the modular software development paradigm

The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods

Transport in quantum devices: modelling contacts in the Wigner formalism

Tunable magnetic states in hexagonal boron nitride sheets

Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).

Wavelet-based linear-response time-dependent density-functional theory

X-Ray Magnetic Circular Dichroism Measurements in Ni up to 200 GPa: Resistant Ferromagnetism