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Quantum embedding is a fundamental prerequisite for applying quantum machine learning techniques to classical data, and has substantial impacts on performance outcomes. In this study, we present Neural Quantum Embedding (NQE), a method that…
In this work, a path integral Car-Parrinello molecular dynamics simulation of liquid water is performed. It is found that the inclusion of nuclear quantum effects systematically improves the agreement of first principles simulations of…
Corrections for nuclear quantum effects (NQE) have been calculated for classical molecular dynamics (MD) simulation models of light (H2O), heavy (D2O) and null (H1.28D0.72O) water. New path integral molecular dynamics (PIMD) simulations…
We present a simple interpolation formula for the rate of an electron transfer reaction as a function of the electronic coupling strength. The formula only requires the calculation of Fermi Golden Rule and Born-Oppenheimer rates and so can…
Molecular structures with multiple donor, bridge, or acceptor units can display quantum interference effects that influence electron and energy transfer (ET and EnT) rates. Recent experiments found a 4- to 5-fold increase in ET rates for…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and relevant to the formation of stellar atmospheres, recombination in H-II clouds, primordial…
We demonstrate numerically that superradiance could play a significant role in nonphotochemical quenching (NPQ) in light-harvesting complexes. Our model consists of a network of five interconnected sites (discrete excitonic states) that are…
Quantum pumping holds great potential for future applications in micro- and nanotechnology. Its main feature, dissipationless charge transport, is theoretically possible via several different mechanisms. However, since no unambiguous…
Quantum Phase Estimation (QPE) stands as a pivotal quantum computing subroutine that necessitates an inverse Quantum Fourier Transform (QFT). However, it is imperative to recognize that enhancing the precision of the estimation inevitably…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
Preparing and observing quantum states of nanoscale particles is a challenging task with great relevance for quantum technologies and tests of fundamental physics. In contrast to atomic systems with discrete transitions, nanoparticles…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
It has been shown that both the electron-transfer rate constant of an electrochemical reaction and the conductance quantum are correlated with the concept of quantum capacitance. This simple association between the two separate concepts has…
The role of quantum effects in excitonic energy transport (EET) has been scrutinised intensely and with increasingly sophisticated experimental techniques. This increased complexity requires invoking correspondingly elaborate models to fit…
Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the…
Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
Accurately predicting enzyme functionality remains one of the major challenges in computational biology, particularly for enzymes with limited structural annotations or sequence homology. We present a novel multimodal Quantum Machine…
Amplification of quantum transfer and ratchet--type processes are important for quantum technologies. We also expect that quantum ratchet works in quantum photosynthesis, where possible role of quantum effects is now widely discussed but…