Publications by Nicola Marzari

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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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Nicola Marzari

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

Grand canonical simulations of electrochemical interfaces in implicit solvation models

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

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

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

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

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

Generalization of Fourier’s Law into Viscous Heat Equations

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

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

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

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

Solids that are also liquids: elastic tensors of superionic materials

Enhanced Electron-Phonon Interaction in Multivalley Materials

Automated all-functionals infrared and Raman spectra

Koopmans Spectral Functionals in Periodic Boundary Conditions

First-Principles Thermodynamics of CsSnI3

Orbital-Resolved DFT plus U for Molecules and Solids

The Electronic Thermal Conductivity of Graphene

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