Publications by Nicola Marzari

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Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The lower computational cost of the Koopmans-compliant functionals with respect to Gr ...

Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach for 2D magnetic materials has not been extensively explored. Here, we use PB ...

We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary conditions in the thi ...

The effects of stress-induced lattice distortions (strain) on the conductivity of Y-doped BaZrO3, a high-temperature proton conductor with key technological applications for sustainable electrochemical energy conversion, are studied. Highly ordered epitaxi ...

Due to their remarkable properties, single-layer 2-D materials appear as excellent candidates to extend Moore's scaling law beyond the currently manufactured silicon FinFETs. However, the known 2-D semiconducting components, essentially transition metal di ...

The exposure of graphene to O-3 results in functionalization of its lattice with epoxy, even at room temperature. This reaction is of fundamental interest for precise lattice patterning, however, is not well understood. Herein, using van der Waals density ...

Orbital-density-dependent functionals, such as the Perdew-Zunger or the Koopmans-compliant functionals, are used to remove unphysical self-interaction energies and to restoremissing piece-wise linearity in approximate formulations of density-functional the ...

Continuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity of these in the field of materials science, it remains unclear which features ...

A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are obtained first, where solvation effects are simulated explicitly with machi ...

Alloys based on lanthanum phosphate (LaPO4) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperature range. To enhance the thermal-insulation performance of these alloys, it is e ...

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. ...

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v ...

We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier interpolations to co ...

We highlight fast Li-ion diffusion in hypothetical tetragonal Li10GeP2O12 (LGPO), as a counterpart to the well-known phases of orthorhombic (LISICON) LGPO, thio-LISICON, and tetragonal Li10GeP2S12 (LGPS). We use extended Car-Parrinello molecular dynamics i ...

We investigate analytically the performance of many-body energy functionals, derived by Klein, Luttinger, and Ward, at different levels of diagrammatic approximations, ranging from second Born, to GW, to the so-called T matrix, for the calculation of total ...

Over the past two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished. This environment in ...

Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...

The perovskite yttrium tantalum oxynitride is theoretically proposed as a promising semiconductor for solar water splitting because of the predicted band gap and energy positions of band edges. In experiments, however, we show here that depending on the pr ...

The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...

Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their Kohn-Sham density-functional theory counterparts, as demonstrated in earlier w ...

Nicola Marzari

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Electronic Structure of Water from Koopmans-Compliant Functionals

On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3

Mobility of two-dimensional materials from first principles in an accurate and automated framework

Enhanced Proton Conductivity in Y-Doped BaZrO3 via Strain Engineering

2-D Materials for Ultrascaled Field-Effect Transistors: One Hundred Candidates under the Ab Initio Microscope

Mechanistic Insights on Functionalization of Graphene with Ozone

Variational minimization of orbital-density-dependent functionals

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

Ion Sieving in Two-Dimensional Membranes from First Principles

First-principles characterization of thermal conductivity in LaPO 4 -based alloys

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

OPTIMADE, an API for exchanging materials data

Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene

High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases

Potential energy surfaces from many-body functionals: Analytical benchmarks and conserving many-body approximations

Wannier-function software ecosystem for materials simulations

Automated mixing of maximally localized Wannier functions into target manifolds

Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials

Testing Koopmans spectral functionals on the analytically solvable Hooke's atom