Related papers: A Walk Through the Approximations of Ab Initio Mul…
We introduce a simple scheme to efficiently compute photon exchange-correlation contributions due to the coupling to transversal photons as formulated in the newly developed quantum-electrodynamical density functional theory (QEDFT). Our…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
Understanding the dynamics of dissipative quantum systems, particularly beyond the weak coupling approximation, is central to various quantum applications. While numerically exact methods provide accurate solutions, they often lack the…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
We introduce multiplexed atom-cavity quantum electrodynamics with an atomic ensemble coupled to a single optical cavity mode. Multiple Raman dressing beams establish cavity-coupled spin-wave excitations with distinctive spatial profiles.…
We propose a method to simulate a-Si and a-Si:H using an ab initio approach based on the Harris functional and thermally amorphisized periodically continued cells with at least 64 atoms, and calculate their radial distribution functions.…
Simulating photo-dissociation processes is a challenging task when the number of states involved is significantly large. We present an ab-initio quantum model for strong field photo-dissociation processes which incorporates rotational…
Waveguide Quantum Electrodynamics (WQED) offers a suitable stage for controlling the interaction of light with atoms, allowing for collective phenomena such as super- and subradiance. In a chiral waveguide setup, the quantum state evolves…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Multiscale dynamics are ubiquitous in applications of modern science. Because of time scale separation between relatively small set of slowly evolving variables and (typically) much larger set of rapidly changing variables, direct numerical…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
This paper presents a nonperturbative treatment of strong-coupling induced effects in atom-field systems which cannot be seen in traditional perturbative treatments invoking compromising assumptions such as the Born-Markov, rotating wave or…
Ab initio nuclear theory provides not only a microscopic framework for quantitative description of the nuclear many-body system, but also a foundation for deeper understanding of emergent collective correlations. A symplectic…
The dynamics of a wide range of technologically important quantum systems are dominated by their interaction with just a few environmental modes. Such highly structured environments give rise to long-lived bath correlations that induce…
Developing coherent excitation methods for quantum emitters which enable high brightness, good single-photon purity and high indistinguishability of the emitted photons has been a key challenge in the past years. While many methods have…
Intense light with frequencies above typical atomic or molecular ionization potentials as provided by free-electron lasers couples many photons into extended targets such as clusters and biomolecules. This implies, in contrast to…
The excitation of atomic and molecular systems by propagating light in a two-photon state within the Wigner-Weisskopf approximation has been described using stochastic tools. The problem of a stochastic evolution of the quantum system,…
A microscopic description of nuclei is important to understand the nuclear shell-model from fundamental principles. This is difficult to achieve for more than the lightest nuclei without an effective approximation scheme. The purpose of…
We present an overview of the evolution of ab initio methods for few-nucleon systems with A \ge 4, tracing the progress made that today allows precision calculations for these systems. First a succinct description of the diverse approaches…
Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…