Related papers: Quantum-informed simulations for mechanics of mate…
We introduce the concept of quantum weight as a ground state property of quantum many-body systems that is encoded in the static structure factor and characterizes density fluctuation at long wavelengths. The quantum weight carries a wealth…
We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional…
Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
We introduce an electron-photon exchange-correlation functional for quantum electrodynamical density-functional theory (QEDFT). The approach, photon MBD (pMBD), is inspired by the many-body dispersion (MBD) method for weak intermolecular…
Soft matter (e.g., biomaterials, polymers, sediments, oil, emulsions) has become an important bridge between physics and diverse disciplines. Its fundamental physical mechanism, however, is largely obscure. This study made the first attempt…
Quantum mechanics is usually presented starting from a series of postulates about the mathematical framework. In this work we show that those same postulates can be derived by assuming that measurements are discrete interactions: that is,…
We review canonical experiments on systems that have pushed the boundary between the quantum and classical worlds towards much larger scales, and discuss their unique features that enable quantum coherence to survive. Because the types of…
The behavior of materials is influenced by a wide range of phenomena occurring across various time and length scales. To better understand the impact of microstructure on macroscopic response, multiscale modeling strategies are essential.…
We work out an exactly solvable hamiltonian model which retains all the features of realistic quantum measurements. In order to use an interaction process involving a system and an apparatus as a measurement, it is necessary that the…
The development of methods of quantum statistical mechanics is considered in light of their applications to quantum solid-state theory. We discuss fundamental problems of the physics of magnetic materials and the methods of the quantum…
Realistic simulation of quantum materials is a central goal of quantum computation. Although quantum processors have advanced rapidly in scale and fidelity, it has remained unclear whether pre-fault-tolerant devices can perform…
A brief survey of the author's works on the quantum theory of magnetism. Theoretical foundation and applications of the generalized spin-fermion (sp-d) exchange lattice model to various magnetic systems, e.g., rare-earth metals and…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Twisted van der Waals heterostructures have latterly received prominent attention for their many remarkable experimental properties, and the promise that they hold for realising elusive states of matter in the laboratory. We propose that…
We present a theoretical model of matter-wave diffraction through a material nanostructure. This model is based on the numerical solution of the time-dependent Schr{\"o}dinger equation, which goes beyond the standard semi-classical…
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
A framework for simulating the real-time dynamics of composite particles in a simple model of dense matter that is amenable to quantum computers is developed. As a demonstration, we perform classical simulations of heavy-hadrons propagating…