Related papers: Quantum-informed simulations for mechanics of mate…
A state-of-the-art method that combines a quantum computational algorithm and machine learning, so-called quantum machine learning, can be a powerful approach for solving quantum many-body problems. However, the research scope in the field…
Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…
Simulation of mesoscopic nanostructures is a central challenge in condensed matter physics and device applications. First-principles methods provide accurate electronic structures but are computationally prohibitive for large systems, while…
Fast moving classical variables can generate quantum mechanical behavior. We demonstrate how this can happen in a model. The key point is that in classically (ontologically) evolving systems one can still define a conserved quantum energy.…
Reference frames are used to parameterize measurements of physical effects, but since their practical realization uses material objects, they may affect observations performed in a combined quantum state of the measured system together with…
Microstructural heterogeneity affects the macro-scale behavior of materials. Conversely, load distribution at the macro-scale changes the microstructural response. These up-scaling and down-scaling relations are often modeled using…
Dissipative particle dynamics (DPD) is a novel particle method for mesoscale modeling of complex fluids. DPD particles are often thought to represent packets of real atoms, and the physical scale probed in DPD models are determined by the…
Quantum many-body scarring (QMBS) has emerged as an intriguing paradigm of weak ergodicity breaking in nonintegrable quantum many-body models, particularly lattice gauge theories (LGTs) in $1+1$ spacetime dimensions. However, an open…
We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density…
Dimensionality plays an essential role in determining the nature and properties of a physical system. For quantum systems the impact of interactions and fluctuations is enhanced in lower dimensions, leading to a great diversity of genuine…
Mutual Coulomb interactions between electrons lead to a plethora of interesting physical and chemical effects, especially if those interactions involve many fluctuating electrons over large spatial scales. Here, we identify and study in…
We derive and validate a partition function for low-dimensional systems interacting with a heat bath, addressing the general issue of thermodynamic modeling of nanoscale systems. In contrast to bulk systems in the canonical (NVT) ensemble…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
A general approach to simulate the mechanical behavior of textile materials by taking into account all their constitutive elementary fibers and contacts between them is presented in this paper. A finite element code, based on an implicit…
Functionally graded materials (FGMs) are composites whose composition or microstructure varies continuously in space, producing position-dependent mechanical and functional properties. In recent years, FGMs have gained significant attention…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Simulation of materials is one of the most promising applications of quantum computers. On near-term hardware the crucial constraint on these simulations is circuit depth. Many quantum simulation algorithms rely on a layer of unitary…
Density-dependent diffusion is a widespread phenomenon in nature. We have examined the density-dependent diffusion behavior of some biological processes such as tumor growth and invasion [23]. Here, we extend our previous work by developing…
The packing behavior of powders is significantly influenced by various types of inter-particle attractive forces, including adhesion and non-bonded van der Waals forces [1, 2, 3, 4, 5, 6]. Alongside particle size and shape distributions,…
Quantum defects are atomic defects in materials that provide resources to construct quantum information devices such as single-photon emitters (SPEs) and spin qubits. Recently, two-dimensional (2D) materials gained prominence as a host of…