Publications related to Control by density effects of the Rydberg-valence configuration mixing in matrix isolated NO

Machine-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 ...

EPFL2023

Tensor network investigation of the hard-square model

Frédéric Mila, Samuel Louis Nyckees

Using the corner-transfer matrix renormalization group to contract the tensor network that describes its partition function, we investigate the nature of the phase transitions of the hard-square model, one of the exactly solved models of statistical physic ...

AMER PHYSICAL SOC2022

Influence 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 SOC2022

Lifshitz point at commensurate melting of chains of Rydberg atoms

Frédéric Mila, Natalia Chepiga

The recent investigation of chains of Rydberg atoms has brought back the problem of commensurateincommensurate transitions into the focus of current research. In two-dimensional classical systems or in one-dimensional quantum systems, the commensurate melt ...

AMER PHYSICAL SOC2021

Fluorination of Organic Spacer Impacts on the Structural and Optical Response of 2D Perovskites

Mohammad Khaja Nazeeruddin, Giulia Grancini, Valentin Ianis Emmanuel Queloz, Inés Garcia Benito, Pietro Caprioglio

Low-dimensional hybrid perovskites have triggered significant research interest due to their intrinsically tunable optoelectronic properties and technologically relevant material stability. In particular, the role of the organic spacer on the inherent stru ...

2020

Gas-phase structures reflect the pain-relief potency of enkephalin peptides

Vladimir Kopysov, Aleksandr Pereverzev

We use cold ion spectroscopy and quantum-chemical computations to solve the structures of opioid peptides enkephalins in the gas phase. The derived structural parameters clearly correlate with the known pharmacological efficiency of the studied drugs, sugg ...

2019

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

_2

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

EPFL2019

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Sara Bonella, Basile Curchod, Mohammadhassan Valadan

We present a detailed study of the excited state properties of 5-benzyluracil (5BU) in the gas phase and in implicit solvent using different electronic structure approaches ranging from time-dependent density functional theory in the linear response regime ...

2017

How does Tetraphenylethylene Relax from its Excited States?

Antonio Prlj

Tetraphenylethylene is a prototypical example of a molecule displaying aggregation-induced emission. Despite many studies on the optical properties of TPE and its derivatives, the origin of the non-emissive behavior in the gas phase or in dilute solutions ...

Royal Society of Chemistry2016

Spectroscopy and Dynamics of Barium-doped Helium Nanodroplets

Marcel Drabbels, Evgeniy Loginov

Excitation spectra up to the ionization threshold are reported for barium atoms located on the surface of helium nanodroplets. For states with low principal quantum number, the resonances are substantially broadened and shifted towards higher energy with r ...

American Institute of Physics2012

Control by density effects of the Rydberg-valence configuration mixing in matrix isolated NO

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Machine-learning the electronic density of states: electronic properties without quantum mechanics

Tensor network investigation of the hard-square model

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Lifshitz point at commensurate melting of chains of Rydberg atoms

Fluorination of Organic Spacer Impacts on the Structural and Optical Response of 2D Perovskites

Gas-phase structures reflect the pain-relief potency of enkephalin peptides

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

How does Tetraphenylethylene Relax from its Excited States?

Spectroscopy and Dynamics of Barium-doped Helium Nanodroplets

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Gas-phase structures reflect the pain-relief potency of enkephalin peptides

Tensor network investigation of the hard-square model

Fluorination of Organic Spacer Impacts on the Structural and Optical Response of 2D Perovskites

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Lifshitz point at commensurate melting of chains of Rydberg atoms

How does Tetraphenylethylene Relax from its Excited States?

Spectroscopy and Dynamics of Barium-doped Helium Nanodroplets