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We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…
An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…
By employing an analytically solvable model including the Duschinsky rotation effect, we investigated the applicability of the commonly used Born-Oppenheimer (BO) approximation for separating the proton and proton donor-acceptor motions in…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
Quantum computers are expected to perform the full-configuration interaction calculations with less computational resources compared to classical ones, thanks to the use of the quantum phase estimation (QPE) algorithms. However, only a…
It is shown that quantum sustainability is a universal phenomenon which emerges during environment-assisted electronic excitation energy transfer (EET) in photobiological complexes (PBCs), such as photosynthetic reaction centers and centers…
The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For…
As the method to completely characterize quantum dynamical processes, quantum process tomography (QPT) is vitally important for quantum information processing and quantum control, where the faithfulness of quantum devices plays an essential…
Quantum entanglement, as one of the fundamental concepts in quantum mechanics, has garnered significant attention over the past few decades for its extraordinary nonlocality. With the advancement of quantum technology, quantum entanglement…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
A typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistry problem for many points along the reaction path.…
Normal molecular dynamics simulations are usually unable to simulate chemical reactions due to the low probability of forming the transition state. Therefore, enhanced sampling methods are implemented to accelerate the occurrence of…
We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…
The Adaptive Derivative-Assembled Pseudo-Trotter Variational Quantum Eigensolver (ADAPT-VQE) has emerged as a pivotal promising approach for electronic structure challenges in quantum chemistry with noisy quantum devices. Nevertheless, to…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
For the first time we calculate the electron transmission phase through a quantum point contact (QPC). The QPC is considered in the saddle point approximation in the single-electron picture. We show that when the electron energy is close to…
Plasmonic nanocavities are a promising platform for strong light-matter coupling and enhanced spectroscopies at the single-molecule level. These nanoscale environments are challenging to model due to their strongly multimodal character and…
We propose an extension of the Variational Quantum Eigensolver (VQE) that leads to more accurate energy estimations and can be used to study excited states. The method is based on the introduction of a sequence of increasing penalties in…
Photocatalysis induced by sunlight is one of the most promising approach to environmental protection, solar energy conversion and sustainable production of fuels. The computational modeling of photocatalysis is a rapidly expending field…