Related papers: Quantum-informed simulations for mechanics of mate…
When we use simulation to assess the performance of stochastic systems, the input models used to drive simulation experiments are often estimated from finite real-world data. There exist both input model and simulation estimation…
We employ various quantum-mechanical approaches for studying the impact of electric fields on both nonretarded and retarded noncovalent interactions between atoms or molecules. To this end, we apply perturbative and non-perturbative methods…
The Fermi-Hubbard model is a fundamental model in condensed matter physics that describes strongly correlated electrons. On the other hand, quantum computers are emerging as powerful tools for exploring the complex dynamics of these quantum…
Quantum mechanics is derived from the principle that the universe contain as much variety as possible, in the sense of maximizing the distinctiveness of each subsystem. The quantum state of a microscopic system is defined to correspond to…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Large-scale quantum systems require optical coherence between distant quantum devices, necessitating spectral indistinguishability. Scalable solid-state platforms offer promising routes to this goal. However, environmental disorders,…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
Cutting soft materials is a complex process governed by the interplay of bulk large deformation, interfacial soft fracture, and contact forces with the cutting tool. Existing experimental characterizations and numerical models often fail to…
Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…
Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…
Universal quantum computers are potentially an ideal setting for simulating many-body quantum dynamics that is out of reach for classical digital computers. We use state-of-the-art IBM quantum computers to study paradigmatic examples of…
The presence of non-local and long-range interactions in quantum systems induces several peculiar features in their equilibrium and out-of-equilibrium behavior. In current experimental platforms control parameters such as interaction range,…
Simulating and predicting dynamics of quantum many-body systems is extremely challenging, even for state-of-the-art computational methods, due to the spread of entanglement across the system. However, in the long-wavelength limit, quantum…
A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work we demonstrate the importance of collective van…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
We study the applicability of the time-dependent variational principle in matrix product state manifolds for the long time description of quantum interacting systems. By studying integrable and nonintegrable systems for which the long time…
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…
We present an extensive introduction to quantum collision models (CMs), also known as repeated interactions schemes: a class of microscopic system-bath models for investigating open quantum systems dynamics whose use is currently spreading…
We determine the conditions under which the presence of long-range interactions reduce the energy losses due to defect generation during non-adiabatic evolution, crucial for enhancing the power to efficiency ratio of quantum thermal…
Particle dynamics and multi-agent systems provide accurate dynamical models for studying and forecasting the behavior of complex interacting systems. They often take the form of a high-dimensional system of differential equations…