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In this work, we present a quantum algorithm for direct first-principles simulation of electron-nuclear dynamics on a first-quantized real-space grid. Our algorithm achieves best-in-class efficiency for block-encoding the…
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…
Precious-metal-free spinel oxide electrocatalysts are promising candidates for catalyzing the oxygen reduction reaction (ORR) in alkaline fuel cells. In this theory-driven study, we use joint density-functional theory in tandem with…
Out-of-equilibrium quantum many-body systems exhibit rapid correlation buildup that underlies many emerging phenomena. Exact wave-function methods to describe this scale exponentially with particle number; simpler mean-field approaches…
Unraveling a descriptor that is correlated with catalytic reactivity is essential for fast screening for the optimal catalysts for a given catalytic reaction. Herein, we propose bond-derived orbitalwise coordination number…
An appropriate description of the lithiation/delithiation dynamics in bi-phasic primary cathode particles of Li-ion batteries requires an accurate treatment of the conditions holding at the interface between the particle and the surrounding…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities ($v/v_e \approx 1$) working on a modification of an…
Understanding the dehydrogenation of transition metal oxide surfaces under electrochemical potential is critical to the control of important chemical processes such as the oxygen evolution reaction (OER). Using first principles…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
We present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory (RT-TDDFT) for extended periodic systems. In addition to a quantum…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
The extended Lagrangian molecular dynamics (XLMD) method provides a useful framework for reducing the computational cost of a class of molecular dynamics simulations with constrained latent variables. The XLMD method relaxes the constraints…
We propose a method to model metallic surfaces in Lattice Boltzmann Electrokinetics simulations (LBE), a lattice-based algorithm rooted in kinetic theory which captures the coupled solvent and ion dynamics in electrolyte solutions. This is…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…
Coulomb drag experiments can give us information about the interaction state of double-layer systems. Here, we demonstrate anomalous Coulomb drag behaviours in a two-dimensional electron-electron bilayer system constructed by stacking…
Using quantum computers to simulate polyatomic reaction dynamics has an exponential advantage in the amount of resources needed over classical computers. Here we demonstrate an exact simulation of the dynamics of the laser-driven…
This article introduces a new efficient particle method for the numerical simulation of crystallization and precipitation at the pore scale of real rock geometries extracted by X-Ray tomography. It is based on the coupling between…