Related papers: A Walk Through the Approximations of Ab Initio Mul…
The collective emission from a one-dimensional chain of interacting two-level atoms coupled to a common electromagnetic reservoir is investigated. We derive the system's dissipative few-excitation eigenstates, and analyze their static…
The deluge of single-cell data obtained by sequencing, imaging and epigenetic markers has led to an increasingly detailed description of cell state. However, it remains challenging to identify how cells transition between different states,…
In this paper we present a data driven approach for approximating dynamical systems. A dynamics is approximated using basis functions, which are derived from maximization of the information-theoretic entropy, and can be generated directly…
Multi-dimensional spectroscopy represents a particularly insightful tool for investigating the interplay of nuclear and electronic dynamics, which plays an important role in a number of photophysical processes and photochemical reactions.…
Phase transitions induced by short optical pulses is a new mainstream in studies of cooperative electronic states. Its special realization in systems with neutral-ionic transformations stands out in a way that the optical pumping goes to…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
This thesis investigates critical phenomena and equilibrium states in various stochastic models through three interconnected studies. In the first chapter, we analyze the Activated Random Walk model on a one-dimensional ring in the…
Systems of atoms coupled to a single or few waveguide modes provide a testbed for physically and practically interesting interference effects. We consider the dynamics of a pair of atoms, approximated as two-level quantum emitters, coupled…
We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…
State mapping between atoms and photons, and photon-photon interactions play an important role in scalable quantum information processing. We consider the interaction of a two-level atom with a quantized \textit{propagating} pulse in free…
In order to study the structure of excited states we perform a variational calculation after spin parity projection (VAP) within the framework of Antisymmetrized Molecular Dynamics (AMD). The framework is proven to be a new powerful…
The exact dynamics of $N$ two-level atoms coupled to a common electromagnetic bath and closely located inside a lossy cavity is reported. Stationary radiation trapping effects are found and very transparently interpreted in the context of…
Due to the exponential increase of the numerical effort with the number of degrees of freedom, moving basis functions have a long history in quantum dynamics. In addition, spawning of new basis functions is routinely applied. Here we…
In non-equilibrium statistical physics, active matters in both living and non-living systems have been extensively studied. In particular, self-propelled particle systems provide challenging research subjects in experimental and theoretical…
Excited-state dynamics simulations are a powerful tool to investigate photo-induced reactions of molecules and materials and provide complementary information to experiments. Since the applicability of these simulation techniques is limited…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
Recent developments on intense laser sources is opening a new field of optical sciences. An intense coherent light beam strongly interacting with the matter causes a coherent motion of a particle, forming a strongly dressed excited…
Heterogeneous catalysis of adsorbates on metallic surfaces mediated by plasmon has potential high photoelectric conversion efficiency and controllable reaction selectivity. Theoretical modeling of dynamical reaction processes provides…
A light-driven molecular motor system is investigated using a multi-state Brownian ratchet model described by a single effective coordinate with multiple electronic states in a dissipative environment. The rotational motion of the motor…
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…