Related papers: Fully Polarizable Multiconfigurational Self-consis…
Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has emerged as a promising electronic structure method for correlated electronic systems. However, the quality of its predictions depends critically on the choice of trial…
We calculate cumulants of fluctuations of net-baryon number, net-electric charge and net-strangeness, in the framework of lattice regularized QCD. We use a highly improved staggered quark (HISQ) action on lattices with temporal extent of…
We investigate the potential of quasi-Newton methods in facilitating convergence of monolithic solution schemes for phase field fracture modelling. Several paradigmatic boundary value problems are addressed, spanning the fields of…
While crack nucleation and propagation in the brittle or quasi-brittle regime can be predicted via variational or material-force-based phase field fracture models, these models often assume that the underlying elastic response of the…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…
We present a macroscopic model of the decay of a coherent classical scalar field into statistical fluctuations through the process of parametric amplification. We solve the field theory (henceforth,"microscopic") model to leading order in a…
Fluctuating-charge models have been used to model polarization effects in molecular mechanics methods. However, they overestimate polarizabilities in large systems. Previous attempts to remedy this have been at the expense of forbidding…
This paper presents a modified multi model predictive control algorithm for the control of riser outlet temperature and regenerator temperature for the fluid catalytic cracking unit (FCCU). The models of the fluid catalytic cracking unit…
This paper presents a homogenization framework for elastomeric metamaterials exhibiting long-range correlated fluctuation fields. Based on full-scale numerical simulations on a class of such materials, an ansatz is proposed that allows to…
An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the…
Simulating flow in a highly heterogeneous reservoir with multiscale characteristics could be considerably demanding. To tackle this problem, we propose a numerical scheme coupling the Generalized Multiscale Finite Element Method (GMsFEM)…
Federated learning (FL) is a distributed learning framework where users train a global model by exchanging local model updates with a server instead of raw datasets, preserving data privacy and reducing communication overhead. However, the…
We study the electric polarizability of a charged kaon from four-point functions in lattice QCD as an alternative to the background field method. Lattice four-point correlation functions are constructed from quark and gluon fields to be…
We propose a new multi-scale molecular dynamics simulation method which can achieve high accuracy and high sampling efficiency simultaneously without aforehand knowledge of the coarse grained (CG) potential and test it for a biomolecular…
A new class of multiscale scheme is presented for micro-hydrodynamic problems based on a dual representation of the fluid observables. The hybrid model is first tested against the classical flow between two parallel plates and then applied…
This study investigates the impact of exchange-correlation functional choices on the predictive accuracy of multiscale models for charge transport in organic semiconductors (OSCs). A hybrid functional approach is applied to analyze…
In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge…
The development of coarse-grained (CG) molecular models typically requires a time-consuming iterative tuning of parameters in order to have the approximated CG models behaving correctly and consistently with, e.g., available…
A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric polarizability. The method is based on density matrix…
Interconnection studies require solving numerous instances of the AC load or power flow (AC PF) problem to simulate diverse scenarios as power systems navigate the ongoing energy transition. To expedite such studies, this work leverages…