Related papers: Nonadiabatic molecular dynamics simulation: An app…
Dynamics of neutral atoms in nonuniform magnetic fields, typical of quadrupole magnetic traps, is considered by applying an accurate method for solving nonlinear systems of differential equations. This method is more general than the…
The development of emerging technologies in quantum optics demands accurate models that faithfully capture genuine quantum effects. Mature semiclassical approaches reach their limits when confronted with quantized electromagnetic fields,…
In adiabatic quantum computing the aim is to track an eigenstate as the Hamiltonian changes. In the usual setup this is achieved using the natural time-dependent Hamiltonian evolution of the system and the main technical tool is the…
Periodically driven systems have emerged as a useful technique to engineer the properties of quantum systems, and are in the process of being developed into a standard toolbox for quantum simulation. An outstanding challenge that leaves…
A new approximate solution to the quantum-classical Liouville equation is derived starting from the formal solution of this equation in forward-backward form. The time evolution of a mixed quantum-classical system described by this equation…
The simulation of non-Markovian quantum dynamics plays an important role in the understanding of charge and exciton dynamics in the condensed phase environment, and yet it remains computationally expensive on classical computers. We have…
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 exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…
We present a new approach to carry out non-adiabatic molecular dynamics to study the carrier mobility in an organic monolayer. This approach allows the calculation of a 4802 atom system for 825 fs in about three hours using 51,744 computer…
We study the quantum dynamics of a many-body system subject to coherent evolution and coupled to a non-Markovian bath. We propose a technique to unravel the non-Markovian dynamics in terms of quantum jumps, a connection that was so far only…
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet…
Fewest-switches surface hopping is studied in the context of quantum-classical Liouville dynamics. Both approaches are mixed quantum-classical theories that provide a way to describe and simulate the nonadiabatic quantum dynamics of…
We provide a general formula of quantum transfer that includes the non-adiabatic effect under periodic environmental modulation by using full counting statistics in Hilbert-Schmidt space. Applying the formula to an anharmonic junction model…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
Fine control of the dynamics of a quantum system is the key element to perform quantum information processing and coherent manipulations for atomic and molecular systems. In this paper we propose a control protocol using a tangent-pulse…
In a time-orbiting-potential magnetic trap the neutral atoms are confined by means of an inhomogeneous magnetic field superimposed to an uniform rotating one. We perform an analytic study of the atomic motion by taking into account the…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…
An ever broader range of physical platforms provides the possibility to study and engineer quantum dynamics under continuous measurements. In many experimental arrangements the system of interest is monitored by means of an ancillary…
Adiabatic control is a fundamental technique for manipulating quantum systems, guided by the quantum adiabatic theorem, which ensures suppressed nonadiabatic transitions under slow parameter variations. Quantum annealing, a heuristic…