相关论文: Generalized Discrete Truncated Wigner Approximatio…

The Wigner phase space formulation of quantum mechanics is a complete framework for quantum dynamic calculations that elegantly highlights connections with classical dynamics. In this series of two articles, building upon previous efforts,…

The dynamics of a discrete-time quantum walk (DTQW) can be realized within a purely classical interacting particle system composed of some boxes and a large but finite number of balls, and can, in principle, be implemented in a tabletop…

The atomic motion controls important features of materials, such as thermal transport, phase transitions, and vibrational spectra. However, the simulation of ionic dynamics is exceptionally challenging when quantum fluctuations are relevant…

We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…

In the previous paper [J. R. Mannouch and J. O. Richardson, J.~Chem.~Phys.~xxx, xxxxx (xxxx)] we derived a new partially linearized mapping-based classical-trajectory technique, called spin-PLDM. This method describes the dynamics…

Although highly successful, the Truncated Wigner Approximation (TWA) does not account for genuine many-body quantum interference between different solutions of the mean-field equations of a bosonic many-body (MB) system. This renders the…

Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…

We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…

We describe an efficient numerical method for simulating the dynamics of interacting spin ensembles in the presence of dephasing and decay. The method builds on the discrete truncated Wigner approximation for isolated systems, which…

Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…

The quasiprobability distribution of the discrete Wigner function provides a complete description of a quantum state and is, therefore, a useful alternative to the usual density matrix description. Moreover, the experimental quantum state…

By means of the discrete truncated Wigner approximation we study dynamical phase transitions arising in the steady state of transverse-field Ising models after a quantum quench. Starting from a fully polarized ferromagnetic initial…

We present a Gutzwiller von Neumann dynamics (GvND) method for simulating equilibrium and nonequilibrium phenomena in strongly correlated electron systems. Our approach is a real-space formulation of the time-dependent Gutzwiller…

Non-Gaussian correlations in a pure state are inextricably linked with non-classical features, such as a non positive-definite Wigner function. In a commonly used simulation technique in ultracold atoms and quantum optics, known as the…

Interacting spin systems are of fundamental relevance in different areas of physics, as well as in quantum information science, and biology. These spin models represent the simplest, yet not fully understood, manifestation of quantum…

A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…

A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…

The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…

Using a generalized energy-conserving transition probability, it is shown how nonadiabatic calculations, within the Wigner-Heisenberg representation of quantum mechanics, can be reliably extended to far longer times than those allowed by a…

Accurate and efficient simulation of nonadiabatic dynamics is highly desirable for understanding charge and energy transfer in complex systems. A key criterion for obtaining an accurate method is conservation of the Quantum Boltzmann…