1st TIMES Workshop joint with ETSF

Session

Flash Talks

8 Apr 2025, 14:00

Bell Lecture Theatre (Main Physics Building)

Conveners

Flash Talks: TIMES PhDs flash talks

• Alejandro Molina Sanchez (Universidad de Valencia)

43. Advancing Ultrafast Relaxation and Decoherence Dynamics in TDDFT: A Computational Perspective

Subhojit Pal (Università degli Studi di Palermo, Dipartimento di Fisica e Chimica—Emilio Segrè, Via Archirafi 36, 90123 Palermo, Italy)

08/04/2025, 14:00

Poster

We developed an algorithm to study ultrafast electronic relaxation and decoherence process in solid-state systems using real-time,real-space time-dependent density functional theory (RT-TDDFT) that is currently being implemented in the Octopus software package. The methodology will employ a natural orbital representation to monitor the time evolution of the electronic density matrix, enabling...

47. Real-time simulations of light induced symmetry breaking

Victor Garcia (Christian-Albrechts-Universität zu Kiel)

08/04/2025, 14:03

Poster

This project explores the process of light-induced structural symmetry breaking in polar semiconductors and insulators. When photoinduced electrons and holes interact with the lattice through electron-phonon interaction (EPI), they can lead to the formation of symmetry breaking structural distortions. The goal of this project is to investigate the ultrafast dynamics of electrons and phonons in...

46. First-Principles Insights into Excitonic and Magnetic Properties of CrSBr

Torsten Geirsson (University of Valencia)

08/04/2025, 14:06

Poster

1st TIMES Workshop joint with ETSF Real-Time collaboration-team meeting
Torsten Geirsson
Supervisor: Alejandro Molina-Sánchez

The CrSBr van der Waals layered material is a magnetic semiconductor which has gained attention due to its unique magnetic and optical properties. It is air-stable and allows for manipulation of its magnetic order with a small external field, positioning it as a...

48. Numerical Reproducibility of Dipole Instability in Ultrafast Electron Dynamics: A Case Study on the N₂

Tingting Gu (Laboratory for Theoretical Physique of Toulouse)

08/04/2025, 14:09

Poster

The interaction of a finite electronic system, such as a molecule or cluster, with an intense ultrafast laser pulse induces complex electronic and ionic dynamics. A key theoretical approach to studying these dynamics is to initiate the system with an instantaneous core-hole excitation, bypassing the need for direct simulation of the laser interaction. Recently, an unexpected phenomenon has...

37. First-principles time-dependent spectroscopies by using Boltzmann dynamics and the non-equilibrium Bethe-Salpeter equation in a WS2 monolayer

Mr Daniel Santos Stone (CNRS, TIMES, AMU)

08/04/2025, 14:12

Poster

The present work focuses on coupling semi-classical Boltzmann dynamics with the non-equilibrium Bethe-Salpeter equation in order to describe bound state absorption/emission and intraband relaxation processes occurring in a WS2 monolayer.

The appeal stems from the direct access to the electronic/hole populations and the real-time evolution of the non-equilibrium thermal density matrix...

39. Nonlinear optical responses in out-of-equilibrium systems

Anna Romani (Queen's University Belfast)

08/04/2025, 14:15

Poster

The prediction of polarization and optical responses are crucial for anticipating charge transfer properties and identifying functional materials involved in defect engineering and single-photon emitters.

To do so, Nickel Iodide magnetic cell is simplified to reproduce the antiferromagnetic behavior raised from the helicoidal incommensurate magnetic periodicity within the layers that...

52. Implementation of Numerical Functional Derivatives for GGA Functionals in the Yambo Code.

Mr Petru Milev (Istituto di Struttura della Materia-CNR (ISM-CNR))

08/04/2025, 14:18

Poster

Density Functional Theory (DFT) is a widely-used computational approach for investigating electronic properties of materials, relying heavily on the choice of appropriate exchange-correlation functionals. Among these functionals, the generalized gradient approximation (GGA) is widely used due to its effectiveness in capturing electron exchange-correlation effects beyond local approximations....

53. Studying the effect of nuclear dynamics on electronic excitations

Hannah Bertschi (Max Planck Institute for the Structure and Dynamics of Matter)

08/04/2025, 14:21

Poster

We investigate the electronic and nuclear dynamics of molecules upon photoexcitation in real time. To that end, single- and multi-trajectory Ehrenfest dynamics is employed. Different sampling techniques for the initial nuclear conditions, such as harmonic sampling or sampling with a quantum thermostat, are compared.

56. Defects in 2D materials: DFT approaches to study electronic and magnetic properties

Karina Madela Landivar Zambrana (Phd student-Università degli Studi di Milano)

08/04/2025, 14:24

Poster

In recent years, two-dimensional (2D) materials have gained significant attention as promising platforms for next-generation quantum technologies[1] offering a wide range of electronic properties, optical and mechanical properties. Specifically, engineering 2D materials provides insights into the mechanisms underlying properties such as magnetism, which is of great interest for the development...

59. Electron dynamics in WSe2: A comparative analysis between semiconductor electron- phonon equations and exciton Bloch equations

Mr Carlos Betancur (University Tor Vergata)

08/04/2025, 14:27

Poster

Summary of the PhD project.

5. Modeling exciton interactions near defects in 2D materials within an ab initio excitonic tight-binding framework

Riccardo Reho (Utrecht University), Steven Bos (Utrecht University)

Poster

Two-dimensional (2D) materials have the potential to revolutionize the quantum technology industry by enabling the development of quantum information devices [1]. Defect centers in wide-bandgap semiconductors, such as transition metal dichalcogenides (TMDs), have been proposed as quantum bits (qubits) [2] and have been shown to behave as single photon emitters (SPE) [3]. Advances in this field...