Related papers: Benchmarking mixed quantum-classical dynamics for …
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
The rigorous quantum mechanical description of the collective interaction of many molecules with the radiation field is usually considered numerically intractable, and approximation schemes must be employed. Standard spectroscopy usually…
A much-needed solution for the efficient modeling of strong coupling between matter and optical cavity modes is offered by mean-field mixed quantum--classical dynamics, where a classical cavity field interacts self-consistently with quantum…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
Fewest-switches surface hopping (FSSH) is the most popular method for simulating photochemical processes of molecular systems. Recently, we have constructed long short-term memory (LSTM) networks as a propagator for electronic subsystems in…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…
Quantum computing offers promising new avenues for tackling the long-standing challenge of simulating the quantum dynamics of complex chemical systems, particularly open quantum systems coupled to external baths. However, simulating such…
The atomistic resolution recently achieved by ultrafast spectroscopies demands corresponding theoretical advances. Real-time time-dependent density-functional theory (RT-TDDFT) with Ehrenfest dynamics offers an optimal trade-off between…
Quantum simulation of non-Markovian open quantum dynamics is essential but challenging for standard quantum computers due to their non-Hermitian nature, leading to non-unitary evolution, and the limitations of available quantum resources.…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
The integration of quantum machine learning with classical deep learning offers promising avenues for medical image analysis by mapping data into high-dimensional Hilbert spaces. However, effectively unifying these distinct paradigms…
We study the quantum dynamics of a single mode/particle interacting inhomogeneously with a large number of particles and introduce an effective approach to find the accessible Hilbert space where the dynamics takes place. Two relevant…
We propose a hybrid quantum-classical algorithm for the simulation of real-time dynamics in interacting quantum field theories coupled to classical fields, focusing on the self-consistent estimation of semiclassical backreaction. By…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent…
A fundamental longstanding problem in studying spin models is the efficient and accurate numerical simulation of the long-time behavior of larger systems. The exponential growth of the Hilbert space and the entanglement accumulation at long…
We propose a hybrid quantum-classical eigensolver to address the computational challenges of simulating strongly correlated quantum many-body systems, where the exponential growth of the Hilbert space and extensive entanglement render…
We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown that this measure of nonadiabaticity applies in situations…
In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are reviewed. MCTDH-B and MCTDH-F or, together,…