相关论文: A mapping approach to surface hopping

By using the effective Hamiltonian approach, we present a self-consistent framework for the analysis of geometric phases and dynamically stable decoherence-free subspaces in open systems. Comparisons to the earlier works are made. This…

In this work, surface diffusion is studied with a different perspective by showing how the corresponding open dynamics is transformed when passing, in a continuous and smooth way, from a pure quantum regime to a full classical regime; the…

Fast quasi-adiabatic driving (FAQUAD) is a central technique in shortcuts to adiabaticity (STA), enabling accelerated adiabatic evolution by optimizing the rate of change of a single control parameter. However, many realistic systems are…

Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition of its initial conditions, ideally representing the initial…

We present a preliminary surface-hopping approach for modeling intersystem crossing (ISC) dynamics between four electronic states: one singlet and one (triply degenerate) triplet. In order to incorporate all Berry force effects, the…

We introduce an alternative way to derive the generalized form of the master equation recently presented by J. P. Pekola et al. [Phys. Rev. Lett. 105, 030401 (2010)] for an adiabatically steered two-level quantum system interacting with a…

We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…

The conditions under which quantum-classical Liouville dynamics may be reduced to a master equation are investigated. Systems that can be partitioned into a quantum-classical subsystem interacting with a classical bath are considered.…

Motivated by experiments with current biased superconducting atomic point contacts the general problem of nonadiabatic transitions between adiabatic surfaces in presence of strong dissipation is studied. For a single channel device the…

We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…

In quantum information processing, the development of fast and robust control schemes remains a central challenge. Although quantum adiabatic evolution is inherently robust against control errors, it typically demands long evolution times.…

We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…

We introduce a computational framework for simulating non-adiabatic vibronic dynamics on circuit quantum electrodynamics (cQED) platforms. Our approach leverages hybrid oscillator-qubit quantum hardware with mid-circuit measurements and…

Large language models (LLMs) have achieved remarkable performance across a wide range of NLP tasks. However, their substantial inference cost poses a major barrier to real-world deployment, especially in latency-sensitive scenarios. To…

We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…

Coarse-grained (CG) conformational surface hopping (SH) adapts the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately describe classical molecular dynamics at a…

We shall revisit the conventional adiabatic or Markov approximation, which --contrary to the semiclassical case-- does not preserve the positive-definite character of the corresponding density matrix, thus leading to highly non-physical…

We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic quantum dynamics are unveiled. A…

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…

We propose a piecewise deterministic Markovian jump process in Hilbert space such that the covariance matrix of this stochastic process solves the thermodynamic quantum master equation. The proposed stochastic process is particularly simple…