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Beam halo formation poses a critical challenge for high-repetition-rate continuous-wave (CW) free-electron lasers (FELs), directly affecting beam quality and machine protection, as observed during the LCLS-II commissioning. We identify and…
Accurate simulations of thermalization in open quantum systems require a reliable representation of the bath correlation function (BCF). Numerical approaches, such as the hierarchical equations of motion and the pseudomode method,…
We study the thermodynamics of quantum particles with long-range interactions at T=0. Specifically, we generalize the Hamiltonian Mean Field (HMF) model to the case of fermions and bosons. In the case of fermions, we consider the…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
Free energies govern the behavior of soft and liquid matter, and improving their predictions could have a large impact on the development of drugs, electrolytes or homogeneous catalysts. Unfortunately, it is challenging to devise an…
Understanding the mechanisms of efficient and robust energy transfer in light-harvesting systems provides new insights for the optimal design of artificial systems. In this paper, we use the Fenna-Matthews-Olson (FMO) protein complex and…
We present a fully quantum dynamical treatment of a quantum heat engine and its baths based on the Hierarchy of Pure States (HOPS), an exact and general method for open quantum system dynamics. We show how the change of the bath energy and…
Dissipaton-equation-of-motion (DEOM) theory [Y. J. Yan, J. Chem. Phys. 140, 054105 (2014)] is an exact and nonperturbative many-particle method for open quantum systems. The existing dissipaton algebra treats also the dynamics of hybrid…
Time-resolved spectroscopy provides the main tool for analyzing the dynamics of excitonic energy transfer in light-harvesting complexes. To infer time-scales and effective coupling parameters from experimental data requires to develop…
Non-equilibrium transport properties and energy conversion performance of a molecular photo-voltaic cell are analyzed using the Lindblad master equation within the open quantum systems approach. The method allows us to calculate the…
Quantum transduction is essential for the future hybrid quantum networks, connecting devices across different spectral ranges. In this regard, molecular modulation in hollow-core fibers has proven to be exceptional for efficient and tunable…
Under natural conditions, excitation of biological molecules, which display non-unitary open system dynamics, occurs via incoherent processes such as temperature changes or irradiation by sunlight/moonlight. The dynamics of such processes…
We rigorously investigate the quantum non-Markovian dissipative dynamics of a system coupled to a harmonic oscillator bath by deriving hierarchical Schrodinger equations of motion (HSEOM) and studying their dynamics. The HSEOM are the…
A hierarchical equations of motion (HEOM) based numerical approach is developed for accurate and efficient evaluation of dynamical observables of strongly correlated quantum impurity systems. This approach is capable of describing…
Elucidating quantum coherence effects and geometrical factors for efficient energy transfer in photosynthesis has the potential to uncover non-classical design principles for advanced organic materials. We study energy transfer in a linear…
Numerically exact continuous-time Quantum Monte Carlo algorithm for finite fermionic systems with non-local interactions is proposed. The scheme is particularly applicable for general multi-band time-dependent correlations since it does not…
The fragment molecular orbital (FMO) scheme is one of the popular fragmentation-based methods and has the potential advantage of making the circuit flat in quantum chemical calculations on quantum computers. In this study, we used a…
The energy transfer processes and coherent phenomena in the fucoxanthin-chlorophyll protein complex, which is responsible for the light harvesting function in marine algae diatoms, were investigated at 77 K by using two-dimensional…
The propagation of electrons in static and uniform electromagnetic fields is a standard topic of classical electrodynamics. The Hamilton function is given by a quadratic polynomial in the positions and momenta. The corresponding…
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired…