Related papers: A Walk Through the Approximations of Ab Initio Mul…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
The ultrafast electronic and nuclear dynamics of H2 laser-induced double ionization is studied using a time-dependent wave packet approach that goes beyond the fixed nuclei approximation. The double ionization pathways are analyzed by…
Higher lying excited states beyond S1 and T1 are widely recognized in many photophysical systems, including thermally activated delayed fluorescence (TADF). However, their explicit and quantitative impact on photophysical observables such…
A model to describe the arising of new structures in an initial homogeneous biological system is proposed. The essay is motivated by the intention to work on a non-equilibrium situation grouping together several mechanisms and processes as:…
The elastic neutron-${}^3\mathrm{H}$ scattering at intermediate energies is studied using rigorous integral equations solved in the momentum-space partial-wave basis. The four-particle transition operators are expanded into…
Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…
We present the fully general time-dependent multiconfiguration self-consistent-field method to describe the dynamics of a system consisting of arbitrary different kinds and numbers of interacting fermions and bosons. The total wave function…
Brownian Dynamics algorithms are widely used for simulating soft-matter and biochemical systems. In recent times, their application has been extended to the simulation of coarse-grained models of cellular networks in simple organisms. In…
Developmental dynamics of multicellular organism is a process that takes place in a multi-stable system in which each attractor state represents a cell type and attractor transitions correspond to cell differentiation paths. This new…
We study spectroscopy of artificial solid-state four-level quantum system. This system is formed by two coupled superconducting flux qubits. When multiple driving frequency of the applied microwaves matches the energy difference between any…
The quantum dynamics of a spin chain interacting with multiple bosonic baths is described in a mixed Wigner-Heisenberg representation. The formalism is illustrated by simulating the time evolution of the reduced density matrix of two…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
Using a combined theoretical and experimental approach, we investigate the non-adiabatic dynamics of the prototypical ethylene (C2H4) molecule upon {\pi} \to {\pi}* excitation. In this first part of a two part series, we focus on the…
In this paper, one of the major shortcomings of the conventional numerical approaches is alleviated by introducing the probabilistic nature of molecular transitions into the framework of classical computational electrodynamics. The main aim…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
Here, steady-state reaction networks are inspected from the viewpoint of individual tagged molecules jumping among their chemical states upon the occurrence of reactive events. Such an agent-based viewpoint is useful for selectively…
Statistical mechanics is founded on the assumption that a system can reach thermal equilibrium, regardless of the starting state. Interactions between particles facilitate thermalization, but, can interacting systems always equilibrate…
Coherent transport of excitations along chains of coupled quantum systems represents an interesting problem with a number of applications ranging from quantum optics to solar cell technology. A convenient tool for studying such processes…
Analog quantum simulation - the technique of using one experimentally well-controlled physical system to mimic the behavior of another - has quickly emerged as one of the most promising near term strategies for studying strongly correlated…
The multiple colliding laser pulse concept formulated in Ref. [1] is beneficial for achieving an extremely high amplitude of coherent electromagnetic field. Since the topology of electric and magnetic fields oscillating in time of multiple…