<div>The design of advanced integrated circuits (ICs) and systems calls for multiphysics and large-scale modeling and simulation methods. On the one hand, novel devices and materials are emerging in next-generation IC technology, which requires multiphysics modeling and simulation. On the other hand, the ever-increasing complexity of ICs requires more efficient numerical solvers.</div><div><br></div><div>In this work, we propose a multiphysics modeling and simulation algorithm to co-simulate Maxwell's equations, dispersion relation of materials, and Boltzmann equation to characterize emerging new devices in IC technology such as Cu-Graphene (Cu-G) hybrid nano-interconnects. We also develop an unconditionally stable time marching scheme to remove the dependence of time step on space step for an efficient simulation of the multiscaled and multiphysics system. Extensive numerical experiments and comparisons with measurements have validated the accuracy and efficiency of the proposed algorithm. Compared to simplified steady-state-models based analysis, a significant difference is observed when the frequency is high or/and the dimension of the Cu-G structure is small, which necessitates our proposed multiphysics modeling and simulation for the design of advanced Cu-G interconnects. </div><div><br></div><div>To address the large-scale simulation challenge, we develop a new split-field domain-decomposition algorithm amenable for parallelization for solving Maxwell’s equations, which minimizes the communication between subdomains, while having a fast convergence of the global solution. Meanwhile, the algorithm is unconditionally stable in time domain. In this algorithm, unlike prevailing domain decomposition methods that treat the interface unknown as a whole and let it be shared across subdomains, we partition the interface unknown into multiple components, and solve each of them from one subdomain. In this way, we transform the original coupled system to fully decoupled subsystems to solve. Only one addition (communication) of the interface unknown needs to be performed after the computation in each subdomain is finished at each time step. More importantly, the algorithm has a fast convergence and permits the use of a large time step irrespective of space step. Numerical experiments on large-scale on-chip and package layout analysis have demonstrated the capability of the new domain decomposition algorithm. </div><div><br></div><div>To tackle the challenge of efficient simulation of irregular structures, in the last part of the thesis, we develop a method for the stability analysis of unsymmetrical numerical systems in time domain. An unsymmetrical system is traditionally avoided in numerical formulation since a traditional explicit simulation is absolutely unstable, and how to control the stability is unknown. However, an unsymmetrical system is frequently encountered in modeling and simulating of unstructured meshes and nonreciprocal electromagnetic and circuit devices. In our method, we reduce stability analysis of a large system into the analysis of dissembled single element, therefore provides a feasible way to control the stability of large-scale systems regardless of whether the system is symmetrical or unsymmetrical. We then apply the proposed method to prove and control the stability of an unsymmetrical matrix-free method that solves Maxwell’s equations in general unstructured meshes while not requiring a matrix solution.<br></div><div><br></div>