Publications by Nicola Marzari

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We present a general simulation framework for assessing the performance of nanoscale devices that combines several powerful and widely used open-source codes, and based on minimal but chemically accurate tight-binding Hamiltonians obtained from density-fun ...

Unprecedented and fascinating phenomena have been recently observed at oxide interfaces between centrosymmetric cubic materials, where polar discontinuities can give rise to polarization charges and electric fields that drive a metal-insulator transition a ...

QUANTUM ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body per ...

Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate density-functional theory, ...

The phase of the quantum-mechanical wave function can encode a topological structure with wide-ranging physical consequences, such as anomalous transport effects and the existence of edge states robust against perturbations. While this has been exhaustivel ...

First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen-substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb3 to identify the effects of substit ...

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon (e-ph) coupling and broad photoemission spectra. Yet, the ...

Proton exchange membrane water electrolysis (PEMWE) is a promising technology for electricity-to-fuel conversion which allows for direct production of hydrogen from water. One of the key problems limiting widespread implementation of PEMWE into energy syst ...

Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Although powerful in principle, these formulations need to deal with dynamical (frequency-dependent) quantities, ...

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the ...

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

We address the issue of the low electrical conductivity observed in carbon nanotube networks using first-principles calculations of the structure, stability, and ballistic transport of different nanotube junctions. We first study covalent linkers, using th ...

Here, using ultrafast electron crystallography (UEC), we report the observation of rippling dynamics in suspended monolayer graphene, the prototypical and most-studied 2D material. The high scattering cross-section for electron/matter interaction, the atom ...

The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Blo ...

Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and characterizing thes ...

The static permittivity of ice is computed from first principles as a function of the electric field, together with the generalized Kirkwood factor. The molecular dipole in ice is unambiguously obtained by an original method combining a slab approach and B ...

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model ...

The thermal conductivity of ideal short-period superlattices is computed using harmonic and anharmonic force constants derived from density-functional perturbation theory and by solving the Boltzmann transport equation in the single-mode relaxation time ap ...

The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online, necessitating adaptation to the digital platform. The biggest impact was to the practical component of the chemistry curriculum-the so-called wet lab. ...

Nicola Marzari

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An Open-Source Multiscale Framework for the Simulation of Nanoscale Devices

Engineering polar discontinuities in honeycomb lattices

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Koopmans-compliant functionals and their performance against reference molecular data

Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn5Ge3

Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

First-principles electron-phonon interactions and polarons in the parent cuprate La2CuO4

Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction

Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals

Reproducibility in density functional theory calculations of solids

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Solvation Free Energies from Machine Learning Molecular Dynamics

Improving the Electrical Conductivity of Carbon Nanotube Networks: A First-Principles Study

Rippling ultrafast dynamics of suspended 2D monolayers, graphene

Maximally localized Wannier functions: Theory and applications

AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials

Static Dielectric Permittivity of Ice from First Principles

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

High Thermal Conductivity in Short-Period Superlattices

Virtual Computational Chemistry Teaching Laboratories-Hands-On at a Distance