Related papers: Generating and grading 34 Optimized Norm-Conservin…
Understanding doped Mott insulators is a fundamental goal in condensed matter physics, with relevance to cuprate superconductors and other quantum materials. The doped Hubbard model minimally describes such systems, and has explicated some…
Recent high pressure experiments discovered abnormal double-dome superconductivities in the newly-synthesized kagome materials $A$V$_3$Sb$_5$ ($A$ = K, Rb, Cs), which also host abundant emergent quantum phenomena such as charge density wave…
This study explores the application of autoencoder-based machine learning techniques for anomaly detection to identify exoplanet atmospheres with unconventional chemical signatures using a low-dimensional data representation. We use the…
Superatomic crystal is a class of hierarchical materials composed of atomically precise clusters assembled via van der Waals or covalent-like interactions. AuTe$_2$Se$_{4/3}$, an all-inorganic superatomic superconductor exhibiting…
In recent years, progress toward the classification of superintegrable systems with higher order integrals of motion has been made. In particular, a complete classification of all exotic potentials with a third or a fourth order integrals,…
Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)$^{1-3}$ offer a computationally efficient alternative to density…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
Highly accurate measurements of quantum level energies in molecular systems provide a test ground for new physics, as such effects could manifest themselves as minute shifts in the quantum level structures of atoms and molecules. For the…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
In this paper, we introduce and analyze a mixed formulation for the Oseen eigenvalue problem by introducing the pseudostress tensor as a new unknown, allowing us to eliminate the fluid pressure. The well-posedness of the solution operator…
The discovery of new energetic materials is critical for advancing technologies from defense to private industry. However, experimental approaches remain slow and expensive while computational alternatives require accurate material property…
Much of what is known about high-temperature cuprate superconductors stems from studies based on two surface analytical tools, angle-resolved photoemission spectroscopy (ARPES) and spectroscopic imaging scanning tunneling microscopy…
Superhydrides have complex hydrogenic sublattices and are important prototypes for studying metallic hydrogen and high-temperature superconductors. Encouraged by the results on LaH10, in consideration of the differences between La and Pr,…
We revise a method by Kalnins, Kress and Miller (2010) for constructing a canonical form for symmetry operators of arbitrary order for the Schr\"odinger eigenvalue equation $H\Psi \equiv (\Delta_2 +V)\Psi=E\Psi$ on any 2D Riemannian…
Property by design is one appealing idea in material synthesis but hard to achieve in practice. A recent successful example is the demonstration of van der Waals (vdW) heterostructures,1-3 in which atomic layers are stacked on each other…
In two and three dimensional domains, we analyze mixed finite element methods for a velocity-pressure-pseudostress formulation of the Stokes eigenvalue problem. The methods consist in two schemes: the velocity and pressure are approximated…
Rigorous theories connecting physical properties of a heterogeneous material to its microstructure offer a promising avenue to guide the computational material design and optimization. We present here an efficient Fourier-space based…
Computational chemistry has become an important tool to predict and understand molecular properties and reactions. Even though recent years have seen a significant growth in new algorithms and computational methods that speed up quantum…
Axion-like particles and similar new pseudoscalar as well as vector bosons coupled to nucleons and electrons are predicted to lead to spin-dependent forces in atoms and ions. We argue that hyperfine structure measurements in hydrogen- and…
In order to perform automated calculations of defect and dopant properties in semiconductors and insulators, we developed a software package, Defect and Dopant ab-initio Simulation Package (DASP), which is composed of four modules for…