Publication
Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field
Related publications (32)
Automated all-functionals infrared and Raman spectra
Nicola Marzari, Lorenzo Bastonero
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 ...
Nature Portfolio2024Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
EPFL2023Machine-learning the electronic density of states: electronic properties without quantum mechanics
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...
EPFL2023Many-body screening effects in liquid water
Alfredo Pasquarello, Igor Reshetnyak, Arnaud Guillaume Lorin
The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...
NATURE PORTFOLIO2023Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance
Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...
AMER PHYSICAL SOC2022Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi
Henrik Moodysson Rønnow, Thorbjørn Skovhus
We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...
AMER PHYSICAL SOC2022Dissociative Sticking Probability of Methane on Pt(110)-(2×1)
Rainer Beck, Ana Gutiérrez González
In this work, we revisit the dissociative sticking of methane on Pt(110)-(2×1) using quasi-classical trajectory (QCT) calculations and supersonic molecular beam (SMB) experiments. Experimentally, we apply the King and Wells method and the reflection absorp ...
2021Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure
Oleg Yazyev, Shengnan Zhang, Helmuth Berger, Ana Akrap
Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe5 have reached a wide array of conclusions. An open question is the growth method's impact on the stoichiometry of ZrTe5 samples, especially given the very small ...
AMER PHYSICAL SOC2020Large effect of metal substrate on magnetic anisotropy of Co on hexagonal boron nitride
Harald Brune, Stefano Rusponi, Christian Wäckerlin, Jan Gui-Hyon Dreiser, Fabio Donati, Aparajita Singha, Romana Baltic
We combine x-ray absorption spectroscopy (XAS), x-raymagnetic circular dichroism (XMCD) and x-ray magnetic linear dichroism (XMLD) data with first principles density functional theory (DFT) calculations and amultiorbital many-body Hamiltonian approach to u ...
IOP PUBLISHING LTD2019Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
Nicola Marzari, Nicola Colonna, Paolo Umari
The Bethe Salpeter equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron hole interactions. As input, BSE calculations require single-particle states, quasiparticle energy levels, and t ...
AMER CHEMICAL SOC2019