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(Abbreviated) In this paper we report on the development of a multiscale method for simulating complex liquid-liquid systems such as water in contact with oil containing asphaltenes. We consider simulations where water drops covered with…
Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
Experimental platforms based on ultracold atomic gases have significantly advanced the quantum simulation of complex systems, yet the exploration of phenomena driven by long-range interactions remains a formidable challenge. Currently…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
The Quantum Lattice Boltzmann Method (QLBM) is one of the most promising approaches for realizing the potential of quantum computing in simulating computational fluid dynamics. Many recent works mostly focus on classical simulation, and…
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training strategies is possible for learned simulations of…
Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. However, these systems often exhibit complex surface…
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
High-fidelity flow simulations are indispensable when analyzing systems exhibiting multiphase flow phenomena. The accuracy of multiphase flow simulations is strongly contingent upon the finest mesh resolution used to represent the…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
Simulating quantum many-body systems on a classical computer generally requires a computational cost that grows exponential with the number of particles. This computational complexity has been the main obstacle to understanding various…
Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…
Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…
Solids facing a plasma are a common situation in many astrophysical systems and laboratory setups. Moreover, many plasma technology applications rely on the control of the plasma-surface interaction. However, presently often a fundamental…
Atomic layer deposition allows for precise control over film thickness and conformality. It is a critical enabler of high aspect ratio structures, such as 3D NAND memory, since its self-limiting behavior enables higher conformality than…
Several visualization schemes have been developed for imaging materials at the atomic level through atom probe tomography. The main shortcoming of these tools is their inability to parallel process data using multi-core computing units to…
Capturing the correlation emerging between constituents of many-body systems accurately is one of the key challenges for the appropriate description of various systems whose properties are underpinned by quantum mechanical fundamentals.…