Quantum ESPRESSO toward the exascale

P Giannozzi, O Baseggio, P Bonfà, D Brunato… - The Journal of …, 2020 - pubs.aip.org
Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …

Advanced capabilities for materials modelling with Quantum ESPRESSO

P Giannozzi, O Andreussi, T Brumme… - Journal of physics …, 2017 - iopscience.iop.org
Q uantum 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 …

Plasmonic high-entropy carbides

A Calzolari, C Oses, C Toher, M Esters… - Nature …, 2022 - nature.com
Discovering multifunctional materials with tunable plasmonic properties, capable of
surviving harsh environments is critical for advanced optical and telecommunication …

Advancements in secondary and backscattered electron energy spectra and yields analysis: From theory to applications

S Taioli, M Dapor - Surface Science Reports, 2024 - Elsevier
Over the past decade, experimental microscopy and spectroscopy have made significant
progress in the study of the morphological, optical, electronic and transport properties of …

Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment

AV Solov'yov, AV Verkhovtsev, NJ Mason… - Chemical …, 2024 - ACS Publications
This roadmap reviews the new, highly interdisciplinary research field studying the behavior
of condensed matter systems exposed to radiation. The Review highlights several recent …

Electron confinement–induced plasmonic breakdown in metals

P Das, S Rudra, D Rao, S Banerjee, A Indiradevi… - Science …, 2024 - science.org
Plasmon resonance represents the collective oscillation of free electron gas density and
enables enhanced light-matter interactions in nanoscale dimensions. Traditionally, the …

First-principles modeling of plasmons in aluminum under ambient and extreme conditions

K Ramakrishna, A Cangi, T Dornheim, A Baczewski… - Physical Review B, 2021 - APS
The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of
inelastic scattering diagnostics in many experiments. We highlight the utility of linear …

Plasmonic properties of refractory titanium nitride

A Catellani, A Calzolari - Physical Review B, 2017 - APS
The development of plasmonic and metamaterial devices requires the research of high-
performance materials alternative to standard noble metals. Renewed as a refractory stable …

The role of low-energy electrons in the charging process of LISA test masses

S Taioli, M Dapor, F Dimiccoli, M Fabi… - … and Quantum gravity, 2023 - iopscience.iop.org
The estimate of the total electron yield is fundamental for our understanding of the test-mass
charging associated with cosmic rays in the Laser Interferometer Space Antenna (LISA) …

turboEELS—A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville–Lanczos approach to time-dependent …

I Timrov, N Vast, R Gebauer, S Baroni - Computer Physics Communications, 2015 - Elsevier
We introduce turboEELS, an implementation of the Liouville–Lanczos approach to
linearized time-dependent density-functional theory, designed to simulate electron energy …