Related papers: Modified-scaled hierarchical equation of motion ap…
Long chains of the HP lattice protein model are studied by the Multi-Self-Overlap Ensemble(MSOE) Monte Carlo method, which was developed recently by the authors. MSOE successfully finds the lowest energy states reported before for sequences…
We present a numerically exact method to compute the full counting statistics of heat transfer in non-Markovian open quantum systems, which is based on the time-evolving matrix product operator (TEMPO) algorithm. This approach is applied to…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
Long lasting coherence in photosynthetic pigment-protein complexes has been observed even at physiological temperatures. Experiments have demonstrated quantum coherent behaviour in the long-time operation of the D-Wave quantum computer as…
A synthetic iterative scheme is developed for thermal applications in hotspot systems with large temperature variance. Different from previous work with linearized equilibrium state and small temperature difference assumption, the phonon…
This study proposes a high-order multi-scale method tailored for time-dependent nonlinear thermo-electro-mechanical coupling problems of composite structures with highly spatial heterogeneity, which incorporate temperature-dependent…
We investigate the effect of coherence to the excitation transfer efficiency (ETE) in photosynthetic bacteria Chlorobium Tepidum. We have modeled the monomer of Fenna-Matthews-Olson (FMO) complex as consisting of eight bacteriochlorophyll-a…
Excitation energy transfer (EET) and electron transfer (ET) are crucially involved in photosynthetic processes. In reality, the photosynthetic reaction center constitutes an open quantum system of EET and ET, which manifests an interplay of…
The time evolution in open quantum systems, such as a molecular aggregate in contact with a thermal bath, still poses a complex and challenging problem. The influence of the thermal noise can be treated using a plethora of schemes, several…
Quantum synchronisation has recently been proposed as a mechanism for electronic excitation energy transfer in light-harvesting complexes, yet its robustness in driven-dissipative settings remains under active investigation. Here, we…
We consider the reduced dynamics of a molecular chain weakly coupled to a phonon bath. With a small and constant inhomogeneity in the coupling, the excitation relaxation rates are obtained in closed form. They are dominated by transitions…
Recent developments in nanoscale experimental techniques made it possible to utilize single molecule junctions as devices for electronics and energy transfer with quantum coherence playing an important role in their thermoelectric…
The geometry-dependent energy transfer rate from an electrically pumped inorganic semiconductor quantum well into an organic molecular layer is studied theoretically. We focus on F\"orster-type nonradiative excitation transfer between the…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
We show that the spatial coherence of thermal radiation can be manipulated in time-modulated photonic systems supporting surface polaritons. We develop a fluctuational electrodynamics formalism for such systems to calculate the…
We show that the quantum decoherence of Forster resonant energy transfer between two optically active molecules can be described by a spin-boson model. This allows us to give quantitative criteria, in terms of experimentally measurable…
The Hierarchical Equations of Motion (HEOM) method has become one of the cornerstones in the simulation of open quantum systems and their dynamics. It is commonly referred to as a non-perturbative method. Yet, there are certain instances,…
We present a new method for the study of heavy-light mesons in the static approximation of lattice QCD which is optimally effective in isolating ground and excited states. With ``MOST'' (Maximal Operator Smearing Technique), the heavy quark…
We simulate the excited states of the Lipkin model using the recently proposed Quantum Equation of Motion (qEOM) method. The qEOM generalizes the EOM on classical computers and gives access to collective excitations based on quasi-boson…
We previously developed an algorithm, called resolution exchange, which improves canonical sampling of atomic resolution models by swapping conformations between high- and low-resolution simulations[1]. Here, we demonstrate a generally…