Related papers: Coherent dynamics of photoinduced nucleation proce…
The ultrafast quantum dynamics of photophysical processes in complex molecules is an extremely challenging computational problem with a wide variety of fascinating applications in quantum chemistry and biology. Inspired by recent…
A review of coherent phenomena in photoexcited semiconductors is presented. In particular, two classes of phenomena are considered: On the one hand the role played by optically-induced phase coherence in the ultrafast spectroscopy of…
We employ ab initio molecular dynamics to simulate the response of hydrogenated amorphous silicon to light exposure (Staebler-Wronski effect). We obtain improved microscopic understanding of PV operation, compute the motion of H atoms, and…
We discuss the electronic transport through molecules in the Kondo regime. We concentrate here on the influence of molecular vibrations. Two types of vibrations are investigated: (i) the breathing internal molecular modes, where the…
Molecular dynamics simulations of folding in an off-lattice protein model reveal a nucleation scenario, in which a few well-defined contacts are formed with high probability in the transition state ensemble of conformations. Their…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and…
The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…
The nucleation process of polyethylene under quiescent and shear flow conditions are comparatively studied with all_atom molecular dynamical simulations. At both conditions, nucleation are demonstrated to be two_step processes, which,…
Achieving fundamental understanding of insulator-to-metal transitions (IMTs) in strongly correlated systems and their persistent and reversible control via nonequilibrium drive are prime targets of current condensed matter research.…
The quantum photodynamics of a simple diatomic molecule with a permanent dipole immersed within an optical cavity containing a quantized radiation field is studied in detail. The chosen molecule under study, lithium fluoride (LiF), is…
We demonstrate complete quantum state transfer of an atomic Bose-Einstein condensate to molecular condensate, mediated by solitonic excitations in a cigar shaped mean-field geometry. Starting with a localized solitonic atomic condensate, we…
We investigate the microscopic dynamics at the initial stage of photoinduced phase transitions in tetrathiafulvalene-$p$-chloranil by exact diagonalization. We first show that the one-dimensional extended Peierls-Hubbard model exhibits a…
When the interaction between a molecular system and confined light modes in an optical or plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter states (polaritons) emerge as the fundamental excitations…
A model of electromagnetic interaction of relativistic heavy ions which makes it possible to calculate the inclusive and exclusive characteristics of such interactions is presented. The multistep model includes (1) the single and double…
The decay of photoexcited quantum systems (examples are photodissociation of molecules and autoionization of atoms) can be viewed as a half-collision process (an incoming photon excites the system which subsequently decays by dissociation…
We present an effective theory for describing electron dynamics driven by an optical external field in a Schr\"{o}dinger's cat state. We show that the electron density matrix evolves as an average over trajectories $\{\rho_\alpha\}$…
The one-dimensional harmonic oscillator in a box problem is used to introduce the concept of a mixed-mode shell-model scheme. The method combines low-lying ``pure mode'' states of a system to achieve a better description in situations where…
We consider the dependence of the electron transfer in photosynthetic complexes on correlation properties of random fluctuations of the protein environment. The electron subsystem is modeled by a finite network of connected electron…
Coupled electronic and nuclear motions govern chemical reactions, yet disentangling their interplay during bond rupture remains challenging. Here we follow the light-induced fragmentation of Br$_2$ using a coincidence-based multi-messenger…