Related papers: BOPfox program for tight-binding and analytic bond…

In this paper, we introduce a new reduced basis methodology for accelerating the computation of large parameterized systems of high-fidelity integral equations. Core to our methodology is the use of coarse-proxy models (i.e., lower…

In many cases, the predictions of machine learning interatomic potentials (MLIPs) can be interpreted as a sum of body-ordered contributions, which is explicit when the model is directly built on neighbor density correlation descriptors, and…

An adaptive scheme to generate reduced-order models for parametric nonlinear dynamical systems is proposed. It aims to automatize the POD-Greedy algorithm combined with empirical interpolation. At each iteration, it is able to adaptively…

A binary mapping from Fock space of bosonic state to qubits is given. Based on the binary mapping, we construte an algorithm of qubitization of bosons with complexity O(log(N)). As an example, the algorithm of qubitization of bosons in…

The numerical simulation of incompressible flows is challenging due to the tight coupling of velocity and pressure. Projection methods offer an effective solution by decoupling these variables, making them suitable for large-scale…

We present a novel theoretical formulation for performing quantum dynamics in terms of moments within the single-particle description. By expressing the quantum dynamics in terms of increasing orders of moments, instead of single-particle…

BIP is a component framework for constructing systems by superposing three layers of modeling: Behavior, Interaction, and Priority. Behavior is represented by labeled transition systems communicating through ports. Interactions are sets of…

We propose a new route to accelerate molecular dynamics through the use of velocity jump processes allowing for an adaptive time-step specific to each atom-atom pair (2-body) interactions. We start by introducing the formalism of the new…

The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…

We describe a method that focuses sampling effort on a user-defined selection of a large system, which can lead to substantial decreases in computational effort by speeding up the calculation of nonbonded interactions. A naive approach can…

The approximation properties of the finite element method can often be substantially improved by choosing smooth high-order basis functions. It is extremely difficult to devise such basis functions for partitions consisting of arbitrarily…

Mathematical methods provide useful framework for the analysis and design of complex systems. In newer contexts such as biology, however, there is a need to both adapt existing methods as well as to develop new ones. Using a combination of…

In this paper we propose tools for high-order mesh optimization and demonstrate their benefits in the context of multi-material Arbitrary Lagrangian-Eulerian (ALE) compressible shock hydrodynamic applications. The mesh optimization process…

Novice programmers frequently adopt a syntax-specific and test-case-driven approach, writing code first and adjusting until programs compile and test cases pass, rather than developing correct solutions through systematic reasoning. AI…

Interferometric measurements with matter waves are established techniques for sensitive gravimetry, rotation sensing, and measurement of surface interactions, but compact interferometers will require techniques based on trapped geometries.…

We present the Polar framework for fully automating the analysis of classical and probabilistic loops using algebraic reasoning. The central theme in Polar comes with handling algebraic recurrences that precisely capture the loop semantics.…

Out-of-time-ordered correlation functions (OTOCs) play a crucial role in the study of thermalization, entanglement, and quantum chaos, as they quantify the scrambling of quantum information due to complex interactions. As a consequence of…

We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…

Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…

We develop an efficient sampling and free energy calculation technique within the adaptive biasing potential (ABP) framework. By mollifying the density of states we obtain an approximate free energy and an adaptive bias potential that is…