Publications de Nicola Marzari

Publications associées (224)

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Nicola Marzari, Iurii Timrov, Matteo Cococcioni

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

ELSEVIER2022

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Nicola Marzari, Oliviero Andreussi, Nicolas Georg Hörmann

We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...

AMER INST PHYSICS2019

Interplay Between Electron Localization, Magnetic Order, and Jahn-teller Distortion Dictates Limno2 Phase Stability

Nicola Marzari

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooper ...

AMER PHYSICAL SOC2025

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Nicola Marzari, Giovanni Pizzi, Sebastiaan Philippe Huber, Marnik Bercx, Austin Jacob Zadoks, Kristjan Eimre, Jusong Yu

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each ...

2023

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Nicola Marzari, Tommaso Chiarotti

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

AMER PHYSICAL SOC2022

An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

The CO2 electroreduction reaction (CO2RR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although polycrystalline Cu surfaces have ...

AMER CHEMICAL SOC2019

Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals

Nicola Marzari, Matteo Cococcioni

Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...

AMER PHYSICAL SOC2019

Generalization of Fourier’s Law into Viscous Heat Equations

Nicola Marzari, Andrea Cepellotti, Michele Simoncelli

Heat conduction in dielectric crystals originates from the dynamics of atomic vibrations, whose evolution is well described by the linearized Boltzmann transport equation for the phonon populations. Recently, it was shown that thermal conductivity can be r ...

American Physical Society2020

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Ulrich Aschauer

We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally ...

AMER PHYSICAL SOC2019

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Nicola Marzari, Matteo Cococcioni, Iurii Timrov

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...

AMER PHYSICAL SOC2020

Gas Transport across Carbon Nitride Nanopores: A Comparison of van der Waals Functionals against the Random-Phase Approximation

Nicola Marzari, Kumar Varoon Agrawal, Davide Campi, Nicola Colonna

C2N is an ordered two-dimensional carbon nitride with a high density (1.7 x 10 14 cm(-2)) of 3.1 angstrom-sized nanopores, making it promising for highflux gas sieving for energy-efficient He and H-2 purification. Herein, we discuss the accurate calculatio ...

AMER CHEMICAL SOC2021

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Marzari, Nicola Colonna, Ngoc Linh Nguyen

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

AMER CHEMICAL SOC2019

Solids that are also liquids: elastic tensors of superionic materials

Nicola Marzari, Tommaso Chiarotti, Giuliana Materzanini

Superionics are fascinating materials displaying both solid- and liquid-like characteristics: as solids, they respond elastically to shear stress; as liquids, they display fast-ion diffusion at normal conditions. In addition to such scientific interest, su ...

NATURE PORTFOLIO2023

Enhanced Electron-Phonon Interaction in Multivalley Materials

Helmuth Berger, Nicola Marzari, Marco Gibertini, Thibault Daniel Pierre Sohier

We report a combined experimental and theoretical investigation that reveals a new mechanism responsible for the enhancement of electron-phonon coupling in doped semiconductors in which multiple inequivalent valleys are simultaneously populated. Using Rama ...

American Physical Society2019

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Riccardo De Gennaro

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

First-Principles Thermodynamics of CsSnI3

Nicola Marzari, Lorenzo Monacelli

CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...

AMER CHEMICAL SOC2023

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

The Electronic Thermal Conductivity of Graphene

Nicola Marzari

Graphene, as a semimetal with the largest known thermal conductivity, is an ideal system to study the interplay between electronic and lattice contributions to thermal transport. While the total electrical and thermal conductivity have been extensively inv ...

American Chemical Society2016

High-throughput computational screening for solid-state Li-ion conductors

Nicola Marzari, Leonid Kahle, Aris Marcolongo

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from similar to 140 ...

ROYAL SOC CHEMISTRY2020