Related papers: A Fast, Parallel Algorithm for Distant-dependent C…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
A method for calculating pair correlation functions in a crystal is developed. The method is based on separating the one- and two- particle correlation functions into the symmetry conserving and the symmetry broken parts. The conserving…
Measurements of the $\Lambda_b \to p \ell^- \bar{\nu}_\ell$ and $\Lambda_b \to \Lambda_c \ell^- \bar{\nu}_\ell$ decay rates can be used to determine the magnitudes of the CKM matrix elements $V_{ub}$ and $V_{cb}$, provided that the relevant…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
We present an approach for rapid conformational analysis of semi-flexible liquid crystals. We use a simple graphical user interface (GUI) tool that leverages rules-based methods for efficient generation of bend-angle distributions, offering…
We present a unified treatment of the Fourier spectra of spherically symmetric nonlocal diffusion operators. We develop numerical and analytical results for the class of kernels with weak algebraic singularity as the distance between source…
Symplectic schemes are powerful methods for numerically integrating Hamiltonian systems, and their long-term accuracy and fidelity have been proved both theoretically and numerically. However direct applications of standard symplectic…
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…
Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional…
Most well-established and widely used color difference (CD) metrics are handcrafted and subject-calibrated against uniformly colored patches, which do not generalize well to photographic images characterized by natural scene complexities.…
We present a determination of the decay constants of the $D$ and $D_s$ mesons from lattice QCD, each with a total error of about 2%, approximately a factor of three better than previous calculations. We have been able to achieve this…
We implement an adaptive mesh algorithm for calculating the space and time dependence of the atomic density field during materials processing. Our numerical approach uses the systematic renormalization-group formulation of the phase field…
Wang and Landau proposed recently, a simple and flexible non-Boltzmann Monte Carlo method for estimating the density of states, from which the macroscopic properties of a closed system can be calculated. They demonstrated their algorithm by…
We illustrate a technique for fitting lattice QCD correlators to sums of exponentials that is significantly faster than traditional fitting methods --- 10--40 times faster for the realistic examples we present. Our examples are drawn from a…
In this paper, our goal is to design ABO3 crystal structure with simple interatomic Lennard-Jones (LJ) potentials and without setting any initial Bravais lattice and it is carried out by molecular dynamics (MD) simulation. In the…
Johnson-Lindenstrauss embeddings are widely used to reduce the dimension and thus the processing time of data. To reduce the total complexity, also fast algorithms for applying these embeddings are necessary. To date, such fast algorithms…
New crystal structures are frequently derived by performing ionic substitutions on known crystal structures. These derived structures are then used in further experimental analysis, or as the initial guess for structural optimization in…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
We present here a new algorithm for the fast computation of N-point correlation functions in large astronomical data sets. The algorithm is based on kdtrees which are decorated with cached sufficient statistics thus allowing for orders of…
We propose a quantum algorithm for simulation of the Anderson transition in disordered lattices and study numerically its sensitivity to static imperfections in a quantum computer. In the vicinity of the critical point the algorithm gives a…