相关论文: MesoHops: Size-invariant scaling calculations of m…

Excited state carriers, such as excitons, can diffuse on the 100 nm to micron length scale in molecular materials, but they only delocalize over short length scales due to coupling between electronic and vibrational degrees-of-freedom.…

The photosynthetic apparatus of plants and bacteria combine atomically precise pigment-protein complexes with dynamic membrane architectures to control energy transfer on the 10-100 nm length scales. Recently, synthetic materials have…

In this paper, we present a new method for calculating linear absorption spectra for large molecular aggregates, called dyadic adaptive HOPS (DadHOPS). This method combines the adaptive HOPS (adHOPS) framework, which uses locality to…

We present a size-invariant (i.e., $N^0$) scaling algorithm for simulating fluorescence spectroscopy in large molecular aggregates. We combine the dyadic adaptive hierarchy of pure states (DadHOPS) equation-of-motion with an operator…

The simulation of spectroscopic observables for molecular aggregates with strong and structured coupling of electronic excitation to vibrational degrees of freedom is an important but challenging task. The hierarchy of pure states (HOPS)…

We present a detailed theoretical study of the transfer of electronic excitation energy through the Fenna-Matthews-Olson (FMO) pigment-protein complex, using the new developed modified scaled hierarchical approach [Shi Q. et al, J Chem Phys…

We derive a hierarchy of stochastic evolution equations for pure states (quantum trajectories) to efficiently solve open quantum system dynamics with non-Markovian structured environments. From this hierarchy of pure states (HOPS) the exact…

Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…

We derive a stochastic hierarchy of matrix product states (HOMPS) for non-Markovian dynamics in open quantum system at finite temperature, which is numerically exact and efficient. HOMPS is obtained from the recently developed stochastic…

In this paper we consider dynamics of a molecular system subjected to external pumping by a light source. Within a completely quantum mechanical treatment, we derive a general formula, which enables to asses effects of different light…

We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat…

We demonstrate that efficient and nearly field-independent charge separation in organic planar heterojunction solar cells can be described by an incoherent hopping mechanism. We model the separation efficiency of electron-hole pairs created…

Calculating free energies is an important and notoriously difficult task for molecular simulations. The rapid increase in computational power has made it possible to probe increasingly complex systems, yet extracting accurate free energies…

Singlet fission, a phenomenon in which a singlet exciton is converted to two triplet excitons, is sensitive to vibrations that perturb couplings between electronic states (i.e., Peierls vibrations). In singlet fission models larger than…

Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…

The determination of the neutrino mass is an open issue in modern particle physics and astrophysics. The direct mass measurement is the only theory-unrelated experimental tool capable to probe such quantity. The HOLMES experiment aims to…

A numerically exact Monte Carlo scheme for calculation of open quantum system dynamics is proposed and implemented. The method consists of a Monte-Carlo summation of a perturbation expansion in terms of trajectories in Liouville phase-space…

This report presents three Moving Horizon Estimation (MHE) methods for discrete-time partitioned linear systems, i.e. systems decomposed into coupled subsystems with non-overlapping states. The MHE approach is used due to its capability of…

Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…

We make an extensive rigorous study on convergent behaviour of Morse-Feshbach nonlinear perturbation series (MFNPS) to find out energy levels of the anharmonic oscillator (AHO) in both weak and strong coupling limit. We develop a new method…