Related papers: Prediction Through Quantum Dynamics Simulations: P…
Dilepton production in heavy-ion collisions at various energies is studied using coarse-grained transport simulations. Microscopic output from the Ultra-relativistic Quantum Molecular Dynamics (UrQMD) model is hereby put on a grid of…
Recently, there has been much interest in simulating quantum field theory effects of matter and gauge fields. In a recent work [Phys. Rev. Lett. 107, 275301 (2011)] a method for simulating compact Quantum Electrodynamics (cQED) using…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
In this work we study singlet fission in tetracene para-dimers, covalently linked by a phenyl group. In contrast to most previous works, we account for the full quantum dynamics of the combined excitonic and vibrational system. For our…
Hot-exciton relaxation in semiconductor nanocrystals (NCs) is often described using perturbative theories, but their accuracy is difficult to assess for realistic exciton--phonon Hamiltonians. Here, we benchmark the perturbative quantum…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
Exascale computing could soon enable a predictive theory of nuclear structure and reactions rooted in the Standard Model, with quantifiable and systematically improvable uncertainties. Such a predictive theory will help exploit experiments…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
We present an overview of the role of quantum coherence in influencing nonadiabatic processes in the condensed phase. Equations of motion for mixed quantum-classical dynamics are derived from the Consistent Histories interpretation of…
Through a combined experimental and theoretical approach, we study the nonadiabatic dynamics of the prototypical ethylene (C$_2$H$_4$) molecule upon $\pi \rightarrow \pi^*$ excitation with 161 nm light. Using a novel experimental apparatus,…
This companion paper to [D. Picconi et al., J. Chem. Phys. 150 (2019)] presents quantum dynamical simulations, using the Gaussian-based multiconfigurational time-dependent Hartree (G-MCTDH) method, of time-resolved coherent Raman…
The simple algorithm for the simulation and visualization of non relativistic quantum dynamics is proposed that is based on a collective behavior of classical particles. Any quantum particle is represented as the swarm of its classical…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
While quantum simulation is one of the most promising applications of modern quantum devices, accessible simulation times are fundamentally limited by finite coherence times due to omnipresent noise. Based on the ideas of relational…
Understanding relaxation processes is an important unsolved problem in many areas of physics. A key challenge in studying such non-equilibrium dynamics is the scarcity of experimental tools for characterizing their complex transient states.…
The tantalizing promise of quantum computational speedup in solving certain problems has been strongly supported by recent experimental evidence from a high-fidelity 53-qubit superconducting processor1 and Gaussian boson sampling (GBS) with…
The symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (MM-SQC) shows the great potential in the treatment of the nonadiabatic dynamics of complex systems. We performed the comprehensive benchmark…
Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods. Indeed, due to its high spatial symmetry, especially at the $D_{4h}$ square geometry but also in the…
Atomistic modelling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation times. Introducing a bias potential as a function of an…
We compare two recently developed strategies, implemented in open source software packages, for computing linear optical spectra in condensed phase environments in the presence of nonadiabatic effects. Both approaches rely on computing…