Publications by Nicola Marzari

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Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By building on recent advances in the description of long-range electrostatics ...

Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

Oxidation of graphitic materials has been studied for more than a century to synthesize materials such as graphene oxide, nanoporous graphene, and to cut or unzip carbon nanotubes. However, the understanding of the early stages of oxidation is limited to t ...

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the ...

Simulations can be used to accelerate the characterization and discovery of materials. Here we Review how electronic-structure methods such as density functional theory work, what properties they can be used to predict and how they can be used to design ma ...

First-principles molecular dynamics simulations have been employed to analyse the proton diffusion in cubic BaZrO3 perovskite at 1300 K. A non-linear effect on the proton diffusion coefficient arising from an applied isometric strain up to 2 % of the latti ...

Confronted with the explosion of computing power and the vast quantities of materials data thus produced, Gray proposed in 2009 the “Fourth Paradigm of Science: Data-Intensive Discovery through Data Exploration (eScience)" [Gray, J. (2009). The Fourth Para ...

Topological Weyl semimetals represent a novel class of nontrivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low -energy properties akin to those of Weyl fermi ...

It is shown that producing PrBaCo2O5+delta and Ba0.5Sr0.5Co0.8Fe0.2O2+delta nanoparticle by a scalable synthesis method leads to high mass activities for the oxygen evolution reaction (OER) with outstanding improvements by 10x and 50x, respectively, compar ...

This perspective addresses the topic of harnessing the tools of artificial intelligence (AI) for boosting innovation in functional materials design and engineering as well as discovering new materials for targeted applications in energy storage, biomedicin ...

Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 x 10(14)pores per cm(2)) of triangular-shaped nanopores of similar to 0.34 nm diameter. Here, ...

We report high-resolution angle-resolved photoemission measurements on single crystals of Pt2HgSe3 grown by high-pressure synthesis. Our data reveal a gapped Dirac nodal line whose (001) projection separates the surface Brillouin zone in topological and tr ...

We present an ab initio study of the spin-resolved optical conductivity of two-dimensional (2D) group-VIB transition-metal dichalcogenides (TMDs). We carry out fully relativistic density-functional-theory calculations combined with maximally localized Wann ...

We propose an improved quantum algorithm to calculate the Green's function through real-time propagation, and use it to compute the retarded Green's function for the two-, three-, and four-site Hubbard models. This protocol significantly reduces the number ...

The electrochemical factors that control the interaction of a chemisorbed molecule under potential bias are identified by considering the vibrational response of carbon monoxide on a platinum electrode from first principles. Using three complementary appro ...

In Green's function theory, the total energy of an interacting many-electron system can be expressed in a variational form using the Klein or Luttinger-Ward functionals. Green's function theory also naturally addresses the case where the interacting system ...

Carrier mobility is at the root of our understanding of electronic devices. We present a unified methodology for the parameter-free calculations of phonon-limited drift and Hall carrier mobilities in real materials within the framework of the Boltzmann tra ...

Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for r ...

In catalysis science stability is as crucial as activity and selectivity. Understanding the degradation pathways occurring during operation and developing mitigation strategies will eventually improve catalyst design, thus facilitating the translation of b ...

Nicola Marzari

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Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Structure Evolution of Graphitic Surface upon Oxidation: Insights by Scanning Tunneling Microscopy

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

Electronic-structure methods for materials design

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

A High-Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database

High-throughput screening of Weyl semimetals

Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba0.5Sr0.5Co0.8Fe0.2O2+delta and PrBaCo2O5+delta

Artificial Intelligence for Advanced Functional Materials: Exploring Current and Future Directions

Efficient Kr/Xe separation from triangular g-C(3)N(4)nanopores, a simulation study

Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3

Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides

Effective calculation of the Green's function in the time domain on near-term quantum processors

Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies

Green's function embedding using sum-over-pole representations

First-principles predictions of Hall and drift mobilities in semiconductors

Unsupervised landmark analysis for jump detection in molecular dynamics simulations

Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction