Related papers: Real-time non-adiabatic dynamics in the one-dimens…
The Ehrenfest dynamics, representing a quantum-classical mean-field type coupling, is a widely used approximation in quantum molecular dynamics. In this paper, we propose a time-splitting method for an Ehrenfest dynamics, in the form of a…
Spectral, optical and transport properties of an anisotropic three-dimensional Holstein model are studied within the adiabatic approximation. The parameter regime is appropriate for organic semiconductors used in single crystal based field…
Molecules in molecular junctions are subject to current-induced forces that can break chemical bonds, induce reactions, destabilize molecular geometry, and halt the operation of the junction. Theories behind current-driven molecular…
The diagonal Born-Oppenheimer correction (DBOC) stems from the diagonal second derivative coupling term in the adiabatic representation, and it can have an arbitrary large magnitude when a gap between neighbouring Born-Oppenheimer (BO)…
We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can…
We consider a coupled system of Schr\"odinger equations, arising in quantum mechanics via the so-called time-dependent self-consistent field method. Using Wigner transformation techniques we study the corresponding classical limit dynamics…
We perform benchmark simulations using the time-dependent variational approach with the multiple Davydov Ansatz (mDA) to study realtime nonequilibrium dynamics in a single qubit model coupled to two thermal baths with distinct temperatures.…
We investigate the Holstein mechanism in a single-electron (one-site) system, where unitary evolution intrinsically involves both fermion and boson operators under nonadiabatic conditions. The resulting unitary dynamics and boson-frequency…
The real-time dynamics of the Fermi-Hubbard model, driven out of equilibrium by quenching or ramping the interaction parameter, is studied within the framework of the nonequilibrium self-energy functional theory. A dynamical impurity…
Injection from metallic electrodes serves as a main channel of charge generation in organic semiconducting devices and the quantum effect is normally regarded to be essential. We develop a dynamic approach based upon the surface hopping…
While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of…
A general form of a many-body Hamiltonian is considered, which includes an interacting fermionic sub-system coupled to non-interacting extended fermionic and bosonic systems. We show that the exact dynamics of the extended bosonic system…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…
In mixed quantum-classical simulations of molecule-metal surface interactions, the discretization of the metallic electronic continuum typically results in a closed-system representation that fails to capture the open-system nature of the…
Charge-density wave phases in quantum materials stem from the complex interplay of electronic and lattice degrees of freedom. Nowadays, various time-resolved spectroscopy techniques allow to actively manipulate such phases and monitor their…
We develop a hierarchical equations of motion (HEOM) approach to compute real-time single-particle correlation functions and thermodynamic properties of the Holstein model at finite temperature. We exploit the conservation of the total…
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schr\"odinger observables for a molecular system with an electron spectral gap, in the limit of large ratio of nuclei and electron masses, without…
The recursion method, which solves coupled Heisenberg equations in a Lanczos operator basis, has recently emerged as a powerful nonperturbative tool for computing dynamical correlation functions in strongly correlated two- and…
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…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…