Related papers: Quantum-informed simulations for mechanics of mate…
For the purpose of understanding the quantum behavior such as quantum decoherence, fluctuations, dissipation, entanglement and teleportation of a mesoscopic or macroscopic object interacting with a general environment, we derive here a set…
Advances in data collection using inexpensive sensors have enabled monitoring the performance of dynamic systems, and to implement appropriate control actions to improve their performance. Moreover, engineering systems often operate under…
While the properties of materials at microscopic scales are well described by fundamental quantum mechanical equations and electronic structure theories, the emergent behavior of mesoscopic or macroscopic composites is no longer governed…
Recent advances in atomic manipulation techniques have provided a novel bottom-up approach to investigating the unconventional properties and complex phases of strongly correlated electron materials. By engineering artificial condensed…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
Accurately predicting when and how materials fail is critical to designing safe, reliable structures, mechanical systems, and engineered components that operate under stress. Yet, fracture behavior remains difficult to model across the…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
There are two major approaches to building good machine learning algorithms: feeding lots of data into large models, or picking a model class with an ''inductive bias'' that suits the structure of the data. When taking the second approach…
The Hubbard model represents the fundamental model for interacting quantum systems and electronic correlations. Using the two-dimensional half-filled Hubbard model at weak coupling as a testing ground, we perform a comparative study of a…
The phenomenon of quantum many-body scars has received widespread attention both in theoretical and experimental physics in recent years due to its unique physical properties. In this paper, based on the $su(2)$ algebraic relations, we…
The gap between classical mechanics and quantum mechanics has an important interpretive implication: the Universe must have an irreducible fundamental level, which determines the properties of matter at higher levels of organization. We…
Current neural networks for predictions of molecular properties use quantum chemistry only as a source of training data. This paper explores models that use quantum chemistry as an integral part of the prediction process. This is done by…
We show that, quite generally, quantum geometry plays a major role in determining the low-energy physics in strongly correlated lattice models at fractional band fillings. We identify limits in which the Fubini Study metric dictates the…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…
We develop the statistical mechanics of the Hopfield model in a transverse field to investigate how quantum fluctuations affect the macroscopic behavior of neural networks. When the number of embedded patterns is finite, the Trotter…
The reliability of any day-to-day material is critically dictated by its properties. One factor which governs the behaviour of a material, under a given condition, is the microstructure. Despite the absence of any phase transformation, a…
Thermodynamics is a highly successful macroscopic theory widely used across the natural sciences and for the construction of everyday devices, from car engines and fridges to power plants and solar cells. With thermodynamics predating…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…