Related papers: A Walk Through the Approximations of Ab Initio Mul…
When a single quantum of electromagnetic field excitation is added to the same spatio-temporal mode of a coherent state, a new field state is generated that exhibits intermediate properties between those of the two parents. Such a…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
We extend and benchmark the recently-developed Effective-Hamiltonian (EFFH) method [PRX Quantum $\bf{4}$, 020307 (2023)] as an approximation to the equilibrium state ("mean-force Gibbs state") of a quantum system at strong coupling to a…
Complementary DNA strands in solution reliably hybridize to form stable duplexes. We study the kinetics of the hybridization process and the mechanisms by which two initially isolated strands come together to form a stable double helix. We…
Diagrammatic summation is a common bottleneck in modern applications of projected entangled-pair states, especially in computing low-energy excitations of a two-dimensional quantum many-body system. To solve this problem, here we extend the…
We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate molecular polarizabilities using a sum over orbitals (as…
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…
We explore the dynamics of $N$ coupled atoms to a generic bosonic reservoir under specific system symmetries. In the regime of multiple atoms coupled to a single reservoir with identical couplings, we identify remarkable effects, notably…
The aim of this review is twofold. First, a general approach is presented allowing for a unified description of dynamics in radiating systems of different nature. Both atomic systems as well as spin assemblies can be treated in the frame of…
A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schr\"odinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent…
We develop a unified theoretical framework for the efficient description of multiphoton states generated and propagating in loop-based optical networks which contain nonlinear elements. These active optical components are modeled as…
The question of whether sunlight induces coherent dynamics in biological systems is under debate. Here we show, on the basis of an exact fully quantum mechanical treatment, that thermal light induces excited-state coherences in matter…
We consider a system of $N$ identical independent Markov processes, each taking values 0 or 1. The system describes a stochastic dynamics of an ensemble of two-level atoms. The atoms are exposed to a photon flux. Under the photon flux…
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes can in principle be simulated with various nonadiabatic…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
Relaxation processes following light excitation in semiconductors are key in materials-based quantum technology applications. These processes are broadly studied in atomically thin transition metal dichalcogenides (TMDs),…
In parallel with the evolution of femtosecond and attosecond laser as well as free-electron laser technology, a variety of theoretical methods have been developed to describe the behavior of atoms, molecules, clusters, and solids under the…
In this paper we consider dynamics of a molecular system subjected to external pumping by a light source. Within a completely quantum mechanical treatment, we derive a general formula, which enables to asses effects of different light…
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…
In this work we study the first step in photosynthesis for the limiting case of a single photon interacting with photosystem II (PSII). We model our system using quantum trajectory theory, which allows us to consider not only the average…