Publications related to Electronic fine structure calculation of [Gd(DOTA)(H2O)]- using LF-DFT: The zero field splitting

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

Ultrafast Transverse Modulation of Free Electrons by Interaction with Shaped Optical Fields

Fabrizio Carbone, Alexey Sapozhnik, Phoebe Marie Tengdin, Giovanni Maria Vanacore, Ivan Madan, Ido Kaminer, Simone Gargiulo, Francesco Barantani, Veronica Leccese

Spatiotemporal electron-beam shaping is a bold frontier of electron microscopy. Over the past decade, shaping methods evolved from static phase plates to low-speed electrostatic and magnetostatic displays. Recently, a swift change of paradigm utilizing lig ...

AMER CHEMICAL SOC2022

Longitudinal and transverse modulation of electron wave function with light, and its application to electron microscopy

Fabrizio Carbone, Giovanni Maria Vanacore, Ivan Madan, Enrico Pomarico, Gabriele Berruto, Ido Kaminer

Conventional electron microscopy operates with flat electron wave fronts. Employing attenuative or electrostatic phase plates allows transversally modulating the wave front, enhancing cross-sections of particular scattering channels. Utilization of light f ...

IEEE2021

Controlling free electrons with optical whispering-gallery modes

Tobias Kippenberg

Free-electron beams are versatile probes of microscopic structure and composition(1,2), and have revolutionized atomic-scale imaging in several fields, from solid-state physics to structural biology(3). Over the past decade, the manipulation and interactio ...

NATURE PUBLISHING GROUP2020

Structure evolution, bandgap, and dielectric function in La-doped hafnium oxide thin layer subjected to swift Xe ion irradiation

Philippe Buffat, Elena Suvorova Buffat

High-resolution transmission electron microscopy, electron diffraction, and electron energy-loss spectroscopy provide information on the structural evolution, dielectric function, and bandgap values of nanocrystalline 10nm thick lanthanum doped hafnia (La: ...

AMER INST PHYSICS2020

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

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(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the pre ...

AMER PHYSICAL SOC2019

Local Theory of the Insulating State

Antimo Marrazzo

An insulator differs from a metal because of a different organization of the electrons in their ground state. In recent years this feature has been probed by means of a geometrical property, the quantum metric tensor, which addresses the system as a whole, ...

AMER PHYSICAL SOC2019

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor, Igor Reshetnyak

We present first-principles calculations of the electronic structure of BiVO4 at various levels of theory. In the calculations, we take into account a series of effects that affect the band gap, i.e., spin-orbit coupling, electron-hole interaction, nuclear ...

2017

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Claudia Giuseppina Fatuzzo

In materials where electrons interact strongly, a number of exotic and exciting phenomena arise. The mechanisms at the base of many of these phenomena remain debated, as strongly correlated electron physics represents one of the biggest challenges for mode ...

EPFL2017

Electronic fine structure calculation of [Gd(DOTA)(H2O)]- using LF-DFT: The zero field splitting

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Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Ultrafast Transverse Modulation of Free Electrons by Interaction with Shaped Optical Fields

Longitudinal and transverse modulation of electron wave function with light, and its application to electron microscopy

Controlling free electrons with optical whispering-gallery modes

Structure evolution, bandgap, and dielectric function in La-doped hafnium oxide thin layer subjected to swift Xe ion irradiation

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

Local Theory of the Insulating State

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Ultrafast Transverse Modulation of Free Electrons by Interaction with Shaped Optical Fields

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Structure evolution, bandgap, and dielectric function in La-doped hafnium oxide thin layer subjected to swift Xe ion irradiation

Longitudinal and transverse modulation of electron wave function with light, and its application to electron microscopy

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

Local Theory of the Insulating State

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

Controlling free electrons with optical whispering-gallery modes