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Concept

Orbital hybridisation

Related publications (32)

Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution

Luca Longetti

Investigating molecular excitations with femtosecond time resolution is of pivotal importance to understand the out-of-equilibrium processes taking place in molecular systems upon light absorption. The photochemistry of solvated species is heavily determin ...

EPFL2020

Building blocks for commodity augmented reality-based molecular visualization and modeling in web browsers

Luciano Andres Abriata

For years, immersive interfaces using virtual and augmented reality (AR) for molecular visualization and modeling have promised a revolution in the way how we teach, learn, communicate and work in chemistry, structural biology and related areas. However, m ...

2020

ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

Cédric Weber, Edward Baxter Linscott

We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...

2020

Incompleteness of Atomic Structure Representations

Michele Ceriotti, Michael John Willatt, Sergey Pozdnyakov

Many-body descriptors are widely used to represent atomic environments in the construction of machine-learned interatomic potentials and more broadly for fitting, classification, and embedding tasks on atomic structures. There is a widespread belief in the ...

AMER PHYSICAL SOC2020

Sub-Kelvin stereodynamics of the Ne(3P2)+N2 reaction

Andreas Osterwalder, Junwen Zou, Sean Dennis Steven Gordon

We present an experimental study of the low-energy stereodynamics of the Ne(3P2)+N2 reaction. Supersonic expansions of the two reactants are superposed in a merged beam experiment, where individual velocity control of the two beams allows us to reach avera ...

AMER PHYSICAL SOC2019

X-ray absorption linear dichroism at the Ti K edge of anatase TiO2 single crystals

Majed Chergui, Giulia Fulvia Mancini, Oliviero Cannelli, Thomas Charles Henry Rossi, Dominik Kinschel, Camila Bacellar Cases Da Silveira, Jérémy Raymond Jean Maurice Rouxel

Anatase TiO2 (a-TiO2) exhibits a strong x-ray absorption linear dichroism in the pre-edge, the XANES and the EXAFS at the titanium K edge. In the pre-edge region, the behavior of the A1-A3 and B peaks originating from the 1s - 3d transitions is due to the ...

2019

Electronic localization in CaVO3 films via bandwidth control

Thorsten Schmitt

Understanding and controlling the electronic structure of thin layers of quantum materials is a crucial first step towards designing heterostructures where new phases and phenomena, including the metal-insulator transition (MIT), emerge. Here, we demonstra ...

Springer2019

Orbitally selective breakdown of Fermi liquid quasiparticles in Ca1.8Sr0.2RuO4

Marco Grioni, Johan Juul Chang, Gianmarco Gatti, Valeria Granata

We present a comprehensive angle-resolved photoemission spectroscopy study of Ca1.8Sr0.2RuO4. Four distinct bands are revealed and along the Ru-O bond direction their orbital characters are identified through a light polarization analysis and comparison to ...

AMER PHYSICAL SOC2019

Ultrafast Broadband Fluorescence Up-conversion Study of the Electronic Relaxation of Metalloporphyrins

Majed Chergui, Andrea Cannizzo, Olivier Christian Bräm

We present a systematic study of the ultrafast fluorescence with broadband detection and similar to 110 fs resolution of 5,10,15,20-tetraphenylporphin (TPP) and 2,3,7,8,12,13,17,18-oc-taethylporphin (OEP), with open 3d-shell metals. We also revisit the cas ...

AMER CHEMICAL SOC2019

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Marzari, Nicola Colonna, Ngoc Linh Nguyen

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

AMER CHEMICAL SOC2019

Scaling of the superconducting gap with orbital character in FeSe

We use high-resolution angle-resolved photoemission spectroscopy to map the three-dimensional momentum dependence of the superconducting gap in FeSe. We find that on both the hole and electron Fermi surfaces, the magnitude of the gap follows the distributi ...

2018

Global Flux-Driven Simulations of Ion Temperature-Gradient and Trapped-Electron Modes Driven Turbulence with an Improved Multithreaded Gyrokinetic PIC Code

Emmanuel Lanti

Performance of tokamak fusion plasmas is heavily linked to the radial heat and particle transport, which is known to be mainly produced by turbulence driven by micro-instabilities. Understanding such processes is thus of key importance for the design and o ...

EPFL2019