Related papers: A Walk Through the Approximations of Ab Initio Mul…
Based on a linearization approximation coupled with path integral formalism, we propose a method derived from the propagation of quasi-classical trajectories to simulate resonance Raman spectra. This method is based on a ground state…
Experiments show that light-matter strong coupling affects chemical properties, though the underlying mechanism remains unclear. We present an ab initio quantum electrodynamics coupled cluster method for the collective strong coupling…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…
Variational methods have offered controllable and powerful tools for capturing many-body quantum physics for decades. The recent introduction of expressive neural network quantum states has enabled the accurate representation of a broad…
We propose a trajectory-based quasiclassical method for approximating dynamics in condensed phase systems. Building upon the previously developed Optimized Mean Trajectory (OMT) approximation that has been used to compute linear and…
When a quantum system couples strongly to multiple baths then it is generally no longer possible to describe the resulting system dynamics by simply adding the individual effects of each bath. However, capturing such multi-bath system…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
The precise characterization of dynamics in open quantum systems often presents significant challenges, leading to the introduction of various approximations to simplify a model. One commonly used strategy involves Markovian approximations,…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
The rotating-wave approximation to light-matter interactions is widely used in the quantum electrodynamics Hamiltonian; however, its validity has long been a matter of debate. In this article, we explore the impact of the rotating-wave…
We study resonant optical excitations of strongly-interacting Rydberg states of atoms in the presence of relaxations. We employ the quantum stochastic (Monte Carlo) wavefunctions to simulate the dissipative dynamics of tens of atoms in…
Active and diffusive motion in Brownian particles are regularly observed in fluidic environments, albeit at different time scales. Here, we experimentally study the dynamics of highly asymmetric microclusters trapped in air employing…
Using the Dominant Reaction Pathways method, we perform an ab-initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it possible to investigate the out-of-equilibrium dynamics of…
Measurement-induced state disturbance is a major challenge in obtaining quantum statistics at multiple time points. We propose a method to extract dynamic information from a quantum system at intermediate time points, namely snapshotting…
Motivated by the Einstein classical description of the matter-radiation dynamics we revise a dynamical system producing spikes of the photon emission. Then we study the corresponding stochastic model, which takes into account the randomness…
We propose a scheme for perfect excitation of a single two-level atom by a single photon in free space. The photon state has to match the time reversed photon state originating from spontaneous decay of a two-level system. We discuss its…
We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat…
Multistate dynamical processes on networks, where nodes can occupy one of a multitude of discrete states, are gaining widespread use because of their ability to recreate realistic, complex behaviour that cannot be adequately captured by…
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…