{"title":"Metropolis Crystal Surface Dynamics in the Rough Scaling Limit: From Local Equilibrium to Semi-Empirical PDE","authors":"A. Katsevich","doi":"10.1137/22m1500472","DOIUrl":"https://doi.org/10.1137/22m1500472","url":null,"abstract":"","PeriodicalId":313703,"journal":{"name":"Multiscale Model. Simul.","volume":"2 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122191163","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art “machine-learned interatomic potentials”. We (i) establish an a priori error estimate for the QM/MM approximations in terms of matching conditions between the MM and QM models, and (ii) demonstrate how to use these matching conditions to construct pracical machine learned MM potentials specifically for QM/MM simulations.
{"title":"QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models","authors":"Huajie Chen, C. Ortner, Yangshuai Wang","doi":"10.1137/21m1441122","DOIUrl":"https://doi.org/10.1137/21m1441122","url":null,"abstract":"We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art “machine-learned interatomic potentials”. We (i) establish an a priori error estimate for the QM/MM approximations in terms of matching conditions between the MM and QM models, and (ii) demonstrate how to use these matching conditions to construct pracical machine learned MM potentials specifically for QM/MM simulations.","PeriodicalId":313703,"journal":{"name":"Multiscale Model. Simul.","volume":"208 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122770401","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"A Diffuse-Domain Phase-Field Lattice Boltzmann Method for Two-Phase Flows in Complex Geometries","authors":"Xi Liu, Z. Chai, C. Zhan, B. Shi, Wenhuan Zhang","doi":"10.1137/22m1475120","DOIUrl":"https://doi.org/10.1137/22m1475120","url":null,"abstract":"","PeriodicalId":313703,"journal":{"name":"Multiscale Model. Simul.","volume":"12 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121474127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Homogenization of the Stokes System in a Domain with an Oscillating Boundary","authors":"T. Muthukumar, Sankar Kasinathan","doi":"10.1137/22m1474345","DOIUrl":"https://doi.org/10.1137/22m1474345","url":null,"abstract":"","PeriodicalId":313703,"journal":{"name":"Multiscale Model. Simul.","volume":"33 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124311120","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jake Cherry, A. Lindsay, Adrian Navarro Hernandez, B. Quaife
{"title":"Trapping of Planar Brownian Motion: Full First Passage Time Distributions by Kinetic Monte Carlo, Asymptotic, and Boundary Integral Methods","authors":"Jake Cherry, A. Lindsay, Adrian Navarro Hernandez, B. Quaife","doi":"10.1137/21m146380x","DOIUrl":"https://doi.org/10.1137/21m146380x","url":null,"abstract":"","PeriodicalId":313703,"journal":{"name":"Multiscale Model. Simul.","volume":"43 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114835242","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-10-06DOI: 10.48550/arXiv.2210.02698
Yang Liu, Jian Song, R. Burridge, J. Qian
We present a butterfly-compressed representation of the Hadamard-Babich (HB) ansatz for the Green's function of the high-frequency Helmholtz equation in smooth inhomogeneous media. For a computational domain discretized with $N_v$ discretization cells, the proposed algorithm first solves and tabulates the phase and HB coefficients via eikonal and transport equations with observation points and point sources located at the Chebyshev nodes using a set of much coarser computation grids, and then butterfly compresses the resulting HB interactions from all $N_v$ cell centers to each other. The overall CPU time and memory requirement scale as $O(N_vlog^2N_v)$ for any bounded 2D domains with arbitrary excitation sources. A direct extension of this scheme to bounded 3D domains yields an $O(N_v^{4/3})$ CPU complexity, which can be further reduced to quasi-linear complexities with proposed remedies. The scheme can also efficiently handle scattering problems involving inclusions in inhomogeneous media. Although the current construction of our HB integrator does not accommodate caustics, the resulting HB integrator itself can be applied to certain sources, such as concave-shaped sources, to produce caustic effects. Compared to finite-difference frequency-domain (FDFD) methods, the proposed HB integrator is free of numerical dispersion and requires fewer discretization points per wavelength. As a result, it can solve wave-propagation problems well beyond the capability of existing solvers. Remarkably, the proposed scheme can accurately model wave propagation in 2D domains with 640 wavelengths per direction and in 3D domains with 54 wavelengths per direction on a state-the-art supercomputer at Lawrence Berkeley National Laboratory.
{"title":"A Fast Butterfly-compressed Hadamard-Babich Integrator for High-Frequency Helmholtz Equations in Inhomogeneous Media with Arbitrary Sources","authors":"Yang Liu, Jian Song, R. Burridge, J. Qian","doi":"10.48550/arXiv.2210.02698","DOIUrl":"https://doi.org/10.48550/arXiv.2210.02698","url":null,"abstract":"We present a butterfly-compressed representation of the Hadamard-Babich (HB) ansatz for the Green's function of the high-frequency Helmholtz equation in smooth inhomogeneous media. For a computational domain discretized with $N_v$ discretization cells, the proposed algorithm first solves and tabulates the phase and HB coefficients via eikonal and transport equations with observation points and point sources located at the Chebyshev nodes using a set of much coarser computation grids, and then butterfly compresses the resulting HB interactions from all $N_v$ cell centers to each other. The overall CPU time and memory requirement scale as $O(N_vlog^2N_v)$ for any bounded 2D domains with arbitrary excitation sources. A direct extension of this scheme to bounded 3D domains yields an $O(N_v^{4/3})$ CPU complexity, which can be further reduced to quasi-linear complexities with proposed remedies. The scheme can also efficiently handle scattering problems involving inclusions in inhomogeneous media. Although the current construction of our HB integrator does not accommodate caustics, the resulting HB integrator itself can be applied to certain sources, such as concave-shaped sources, to produce caustic effects. Compared to finite-difference frequency-domain (FDFD) methods, the proposed HB integrator is free of numerical dispersion and requires fewer discretization points per wavelength. As a result, it can solve wave-propagation problems well beyond the capability of existing solvers. Remarkably, the proposed scheme can accurately model wave propagation in 2D domains with 640 wavelengths per direction and in 3D domains with 54 wavelengths per direction on a state-the-art supercomputer at Lawrence Berkeley National Laboratory.","PeriodicalId":313703,"journal":{"name":"Multiscale Model. Simul.","volume":"58 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116588831","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Hyperbolic Systems of Moment Equations Describing Sedimentation in Suspensions of Rod-Like Particles","authors":"Sina Dahm, Christiane Helzel","doi":"10.1137/21m1464592","DOIUrl":"https://doi.org/10.1137/21m1464592","url":null,"abstract":"","PeriodicalId":313703,"journal":{"name":"Multiscale Model. Simul.","volume":"30 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122321211","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：