Publications related to Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation

Related publications (32)

SPEEDING UP KRYLOV SUBSPACE METHODS FOR COMPUTING f(A)b VIA RANDOMIZATION

This work is concerned with the computation of the action of a matrix function f(A), such as the matrix exponential or the matrix square root, on a vector b. For a general matrix A, this can be done by computing the compression of A onto a suitable Krylov ...

Siam Publications2024

Strong coupling between a microwave photon and a singlet-triplet qubit

Pasquale Scarlino

Combining superconducting resonators and quantum dots has triggered tremendous progress in quantum information, however, attempts at coupling a resonator to even charge parity spin qubits have resulted only in weak spin-photon coupling. Here, we integrate ...

Nature Portfolio2024

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Sandra Saade

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

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Accelerator-driven Data Arrangement to Minimize Transformers Run-time on Multi-core Architectures

David Atienza Alonso, Giovanni Ansaloni, Alireza Amirshahi

The increasing complexity of transformer models in artificial intelligence expands their computational costs, memory usage, and energy consumption. Hardware acceleration tackles the ensuing challenges by designing processors and accelerators tailored for t ...

2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Randomized low-rank approximation and its applications

Ulf David Persson

In this thesis we will present and analyze randomized algorithms for numerical linear algebra problems. An important theme in this thesis is randomized low-rank approximation. In particular, we will study randomized low-rank approximation of matrix functio ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

Iurii Timrov

Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kita ...

2023

First-principles study of the gap in the spin excitation spectrum of the CrI3 honeycomb ferromagnet

Iurii Timrov

The nature of the gap observed at the zone border in the spin excitation spectrum of CrI3 quasitwo-dimensional single crystals is still controversial. We perform first-principles calculations based on time-dependent density functional perturbation theory, ...

Amer Physical Soc2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

Stefano Rusponi, Chao Li, Boris Sorokin

The magnetic propertiesof transition-metal ions aregenerallydescribed by the atomic spins of the ions and their exchange coupling.The orbital moment, usually largely quenched due the ligand field,is then seen as a perturbation. In such a scheme, S = 1/2 io ...

AMER CHEMICAL SOC2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

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 ...

EPFL2023

Momentum-resolved spin-conserving two-triplon bound state and continuum in a cuprate ladder

Henrik Moodysson Rønnow, Thorsten Schmitt, Yi Tseng

Studying multi-particle elementary excitations has provided unique access to understand collective many-body phenomena in correlated electronic materials, paving the way towards constructing microscopic models. In this work, we perform O K-edge resonant in ...

NATURE PORTFOLIO2023

Numerical investigation of bound states in quantum magnets

Mithilesh Nayak

Bound-states of particles are an interesting problem in quantum mechanics dating back to 1931 Bethe's solution of spin-1/2 Heisenberg chain. These exotic composite states are realized in quantum magnets and are detectable in inelastic neutron scattering (I ...

EPFL2023

A model for the consolidation of hybrid textiles considering air entrapment, dissolution and diffusion

Véronique Michaud, Vincent Werlen

A new model is proposed for the consolidation of hybrid textiles, in which air entrapment and dissolution are considered. One of the key parameters is tow permeability, which is described by the analytical model of Gebart and validated at very high fibre v ...

ELSEVIER SCI LTD2023

Quantum Field Theory in AdS Space instead of Lehmann-Symanzik-Zimmerman Axioms

Xiang Zhao

The boundary correlation functions for a quantum field theory (QFT) in a fixed anti-de Sitter (AdS) background should reduce to S-matrix elements in the flat-space limit. We consider this procedure in detail for four-point functions. With minimal assumptio ...

AMER PHYSICAL SOC2023

Nonperturbative aspects of scattering amplitudes

Miguel Alexandre Ribeiro Correia

In this thesis we study how physical principles imposed on the S-matrix, such as Lorentz invariance, unitarity, crossing symmetry and analyticity constrain quantum field theories at the nonperturbative level. We start with a pedagogical introduction to the ...

EPFL2023

Towards a nonperturbative construction of the S-matrix

Francesco Riva, Brian Quinn Henning, Matthew Thomas Walters

We present a nonperturbative recipe for directly computing the S-matrix in strongly-coupled QFTs. The method makes use of spectral data obtained in a Hamiltonian framework and can be applied to a wide range of theories, including potentially QCD. We demons ...

Springer Nature2023

Symmetry-Induced Singlet-Triplet Inversions in Non-Alternant Hydrocarbons

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules with inversion of the singlet and triplet excited-state energies are highly promising for the development of organic light-emitting diodes (OLEDs). To date, azaphenalenes are the only class of molecules where these inversions have been identified ...

Wiley-VCH Verlag GmbH2023