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The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
Using large-scale, real-time quantum dynamics calculations, we present a detailed analysis of electronic excitation transfer (EET) mechanisms in a multi-particle plasmonic nanoantenna system. Specifically, we utilize real-time,…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
As interest in nanomaterials grows, ab initio simulations play a crucial role in designing electrochemical catalysts. Electrochemical reactions depend on electrode potential, highlighting the importance of the grand canonical…
Simulating charge and energy transfer in extended molecular networks requires an effective model to include the environment because it significantly affects the quantum dynamics. A prototypical effect known as Environment-Assisted Quantum…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Electron transfer (ET) at molecule-metal or molecule-semiconductor interfaces is a fundamental reaction that underlies all electro-chemical and molecular electronic processes as well as substrate-mediated surface photochemistry. In this…
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Recent advances in quantum computing devices have brought attention to hybrid quantum-classical algorithms like the Variational Quantum Eigensolver (VQE) as a potential route to practical quantum advantage in chemistry. However, it is not…
We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD) package. The platform, denoted Quantum-HP,…
Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum…
For efficient photovoltaic conversion, it is important to understand how quantum entropy-related quantities evolve during the photovoltaic process. In this study, using a double quantum dot (DQD) photocell model, we explored the dynamic…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…
Structural changes induced by chemical reactions critically determine the catalytic performance and mechanism. However, precise tracking of the three-dimensional (3D) atomic structural evolution of individual bimetallic nanocatalysts…
Recent experiments claimed that the enhancement of catalytic reaction rates occurs via the reduction of activation barriers driven by non-equilibrium (``hot'') electrons in plasmonic metal nanoparticles. These experiments place plasmonic…
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both the nuclei and the electrons. For pure…