相关论文: Coherent dynamics of photoinduced nucleation proce…
The accurate treatment of electronic effects in multi-million atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the performance of a recently…
Employing a recently developed method that is numerically accurate within a model space simulating the real-time dynamics of few-body systems interacting with macroscopic environmental quantum fields, we analyze the full dynamics of an…
We present experiments on the collective dynamics of macroscopic photoactive self-propelled particles subjected to spatiotemporally varying excitation. The particles move within an arena divided into two regions with different illumination…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
Crystallization is one of the most important phase transformations of first order. In the case of metals and alloys, the liquid phase is the parent phase of materials production. The conditions of the crystallization process control the…
We investigate the characteristic effects of nuclear motion on attosecond transient absorption spectra in molecules by calculating the spectrum for different model systems. Two models of the hydrogen molecular ion are considered: one where…
We describe our dynamical simulations of the excited states of the carotenoid, neurosporene, following its photoexcitation into the 'bright' (nominally $1^1B_u^+$) state. We employ the adaptive tDMRG method on the UV model of…
The control of materials properties with light is a promising approach towards the realization of faster and smaller electronic devices. With phases that can be controlled via strain, pressure, chemical composition or dimensionality,…
We theoretically investigate exciton relaxation dynamics in molecular aggregates based on model photosynthetic complexes under various conditions of incoherent excitation. We show that noise-induced quantum coherence is generated between…
We present a theoretical framework to describe state-resolved ionization dynamics of neon atoms driven by ultraintense x-ray free-electron-laser pulses. In general, x-ray multiphoton ionization dynamics of atoms have been described by…
We investigate the dynamics of two interacting electrons confined to a pair of coupled quantum dots driven by an external AC field. By numerically integrating the two-electron Schroedinger equation in time, we find that for certain values…
The capability of generating two intense, femtosecond x-ray pulses with controlled time delay opens the possibility of performing time-resolved experiments for x-ray induced phenomena. We have applied this capability to study the…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
We investigate how vibration affects molecular photoemission dynamics, through simulations on two-dimension asymmetric model molecules including the electronic and nuclear motions in a fully correlated way. We show that a slight anisotropy…
Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition of its initial conditions, ideally representing the initial…
In this contribution we investigate quantum electrodynamical many-mode aspects by exploring the simplest possible situation in this context, namely the interaction of a single atom, modeled by a simple two-level system, with many-mode…
Quantum dynamics of the photoisomerization of a single 3,3'-diethyl-2,2'-thiacynine iodide molecule embedded in an optical microcavity was theoretically studied. The molecule was coupled to a single cavity mode via the quantum Rabi…
A simple phenomenological model for describing the conformational dynamics of biological macromolecules via the nonlinearity-induced instabilities is proposed. It is shown that the interaction between charges and bending degrees of freedom…
Morphogenetic dynamics of tissue sheets require coordinated cell shape changes regulated by global patterning of mechanical forces. Inspired by such biological phenomena, we propose a minimal mechanochemical model based on the notion that…
We consider a photonic crystal (PC) doped with four-level atoms whose intermediate transition is coupled near-resonantly with a photonic band-gap edge. We show that two photons, each coupled to a different atomic transition in such atoms,…