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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, we propose a new paradigm for atom interferometry and demonstrate that there exists a universal set of atom optic components for inertial sensing. These components constitute gates with which we carry out quantum operations…
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…
The recursive method for computing the generalized LM-inverse of a constant rectangular matrix augmented by a column vector is proposed in Udwadia and Phohomsiri (2007) [16] and [17]. The corresponding algorithm for the sequential…
Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly…
Central idea: To obtain the interaction potential using the inverse scattering method, we have employed the Physics-Informed Machine Learning (PIML) approach. In this framework, the machine learning algorithm is guided by the underlying…
Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…
A new theoretical approach is described for the inverse self-assembly problem, i.e., the reconstruction of the interparticle interaction from a given structure. This theory is based on the variational principle for the functional that is…
We propose a novel method for the determination of the effective interaction potential between the amino acids of a protein. The strategy is based on the combination of a new optimization procedure and a geometrical argument, which also…
A computational method is developed to work on an inverse equilibrium problem with an interest towards applications with protein folding. In general, we are given a set of equilibrium confgiurations and want to derive the most probable…
Compound-tunable embedding potential (CTEP) method is proposed. A fragment of some chemical compound, "main cluster" in the present paper, is limited by boundary anions such that the nearest environmental atoms are cations. The CTEP method…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
We present an efficient method for extracting energy levels from lattice QCD correlation functions by computing the eigenvalues of the transfer matrix associated with the lattice QCD Hamiltonian. While mathematically and numerically…
We present a comprehensive error analysis of two prototypical atomistic-to-continuum coupling methods of blending type: the energy-based and the force-based quasicontinuum methods. Our results are valid in two and three dimensions, for…
We study the rotation of atoms in one-dimensional lattice rings. In particular, the "fast mode", where the ground state atoms rotate faster than the stirring rotating the atoms, is studied both analytically and numerically. The conditions…
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems…
Two machine learning-aided thermodynamic integration schemes to compute the chemical potentials of atoms and molecules have been developed and compared. One is the particle insertion method, and the other combines particle insertion with…
We study the spatial correlations of strongly interacting bosons in a ground state, confined in two-dimensional square and three-dimensional cubic lattice. Using combined Bogoliubov method and the quantum rotor approach, we map the…
We show that the effect of measurement back-action results in the generation of multiple many-body spatial modes of ultracold atoms trapped in an optical lattice, when scattered light is detected. The multipartite mode entanglement…
A theoretical approach is described for an exact numerical treatment of a pair of ultracold atoms interacting via a central potential that are trapped in a finite three-dimensional optical lattice. The coupling of center-of-mass and…