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The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…
We propose an overlapping Schwarz space-time refinement framework for the material point method (OS-MPM) to improve computational efficiency in problems with strongly localized deformation, contact, and large geometric nonlinearity. The…
Coupled multi-physics problems are encountered in countless applications and pose significant numerical challenges. Although monolithic approaches offer possibly the best solution strategy, they often require ad-hoc preconditioners and…
We propose a model-based machine-learning approach for polarization-multiplexed systems by parameterizing the split-step method for the Manakov-PMD equation. This approach performs hardware-friendly DBP and distributed PMD compensation with…
This series of papers is devoted to the formulation and the approximation of coupling problems for nonlinear hyperbolic equations. The coupling across an interface in the physical space is formulated in term of an augmented system of…
We show that multichannel quantum defect theory (MQDT) can be applied successfully as an efficient computational method for cold molecular collisions in Li+NH, which has a deep and strongly anisotropic interaction potential. In this…
We present a new technique for constructing solutions of quasilinear systems of first-order partial differential equations, in particular inhomogeneous ones. A generalization of the Riemann invariants method to the case of inhomogeneous…
Particle-number projection within the Lipkin-Nogami (LN) method is applied to the self-consistent quasiparticle random-phase approximation (SCQRPA), which is tested in an exactly solvable multi-level pairing model. The SCQRPA equations are…
Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
In this paper, we develop a nonlinear reduction framework based on our recently introduced extended group finite element method. By interpolating nonlinearities onto approximation spaces defined with the help of finite elements, the…
The self-consistent theory of the correlation effects in Highly Correlated Systems(HCS) is presented. The novel Irreducible Green's Functions(IGF) method is discused in detail for the Hubbard model and random Hubbard model. The…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
Collective light-matter interactions have been used to control chemistry and energy transfer, yet accessible approaches that combine ab initio methodology with large many-body quantum optical systems are missing due to the fast increase in…
We propose a new type of reduction for integrable systems of coupled matrix PDEs; this reduction equates one matrix variable with the transposition of another multiplied by an antisymmetric constant matrix. Via this reduction, we obtain a…
The existence of decompositions of the nonlinear integrable systems not only permits us to establish so-called linear superposition solutions but also to derive new nonlinear integrable coupled systems. Restricting our attention to the…
With the path integral approach, the thermal average in a multi-electronic-state quantum systems can be approximated by the ring polymer representation on an extended configuration space, where the additional degrees of freedom are…
We present a theoretical model for the evolution of mixture concentrations in a micro-pervaporation device, similar to those recently presented experimentally. The described device makes use of the pervaporation of water through a thin PDMS…
Reduced-order models (ROMs) are computationally inexpensive simplifications of high-fidelity complex ones. Such models can be found in computational fluid dynamics where they can be used to predict the characteristics of multiphase flows.…