相关论文: Comparison of intermediate-range order in GeO$_2$ …
We present a comprehensive study of the short-ranged nuclear and magnetic order in the two-dimensional spin glass, Mn$_{0.5}$Fe$_{0.5}$PS$_3$. Nuclear neutron scattering data reveal a random distribution of Mn$^{2+}$ and Fe$^{2+}$ ions…
In machine learning and molecular design, there exist two approaches: discriminative and generative. In the discriminative approach dubbed forward design, the goal is to map a set of features/molecules to their respective electronics…
Randomly diluted quantum boson and spin models in two dimensions combine the physics of classical percolation with the well-known dimensionality dependence of ordering in quantum lattice models. This combination is rather subtle for models…
The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly…
Fe-based metallic glasses are promising functional materials for advanced magnetism and sensor fields. Tailoring magnetic performance in amorphous materials requires a thorough knowledge of the correlation between structural disorder and…
A Monte Carlo study of the late time growth of $L1_2$ ordered domains on a fcc $A_3B$ binary alloy is presented. The energy of the alloy has been modeled by a nearest neighbor interaction Ising hamiltonian. The system exhibits a fourfold…
We introduce a new micro-macro Markov chain Monte Carlo method (mM-MCMC) to sample invariant distributions of molecular dynamics systems that exhibit a time-scale separation between the microscopic (fast) dynamics, and the macroscopic…
We present a preconditioned Monte Carlo method for computing high-dimensional multivariate normal and Student-$t$ probabilities arising in spatial statistics. The approach combines a tile-low-rank representation of covariance matrices with…
Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish…
The mechanical loss angle of amorphous TiO$_2$-doped GeO$_2$ can be lower than 10$^{-4}$, making it a candidate for Laser Interferometer Gravitational-wave Observatory (LIGO) mirror coatings. Amorphous oxides have complex atomic structures…
Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…
The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a…
To learn intrinsic low-dimensional structures from high-dimensional data that most discriminate between classes, we propose the principle of Maximal Coding Rate Reduction ($\text{MCR}^2$), an information-theoretic measure that maximizes the…
We employ high-resolution total neutron scattering in conjunction with reverse Monte Carlo simulations to examine, in a detailed and unbiased manner, the crystal structure of the vacancy-ordered oxide pyrochlore Pb2Ru2O6.5 in light of its…
Real-world networks have high-order relationships among objects and they evolve over time. To capture such dynamics, many works have been studied in a range of fields. Via an in-depth preliminary analysis, we observe two important…
Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…
Lattice simulations are an important class of problems in crystalline solids, surface science, alloys, adsorption, absorption, separation, catalysis, to name a few. We describe a fast computational method for performing lattice…
How atoms in covalent solids rearrange over a medium-range length-scale during amorphization is a long pursued question whose answer could profoundly shape our understanding on amorphous (a-) networks. Based on ab-intio calculations and…
The nature of the ordering of the three-dimensional isotropic Heisenberg spin glass with nearest-neighbor random Gaussian coupling is studied by extensive Monte Carlo simulations. Several independent physical quantities are measured both…
We discuss an inverse approach for atomistic modeling of glassy materials. The focus is on structural modeling and electronic properties of hydrogenated amorphous silicon and glassy GeSe2 alloy. The work is based upon a new approach…