{"id":19855840,"url":"https://github.com/ray-chew/modified_ch","last_synced_at":"2025-02-28T21:41:43.744Z","repository":{"id":228556925,"uuid":"127271570","full_name":"ray-chew/modified_ch","owner":"ray-chew","description":"Density functional theory (DFT) and self-consistent field theory (SCFT) simulation of diblock copolymers","archived":false,"fork":false,"pushed_at":"2024-03-19T09:54:31.000Z","size":32561,"stargazers_count":0,"open_issues_count":2,"forks_count":0,"subscribers_count":0,"default_branch":"master","last_synced_at":"2025-01-11T13:54:45.455Z","etag":null,"topics":["cuda","density-functional-theory","diblock-copolymer","numerical-analysis","numerical-methods","self-consistent-field-theory"],"latest_commit_sha":null,"homepage":"","language":"Jupyter Notebook","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mpl-2.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/ray-chew.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null}},"created_at":"2018-03-29T09:49:19.000Z","updated_at":"2024-03-19T17:52:43.000Z","dependencies_parsed_at":"2024-03-19T12:09:08.200Z","dependency_job_id":null,"html_url":"https://github.com/ray-chew/modified_ch","commit_stats":null,"previous_names":["ray-chew/modified_ch"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ray-chew%2Fmodified_ch","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ray-chew%2Fmodified_ch/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ray-chew%2Fmodified_ch/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ray-chew%2Fmodified_ch/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/ray-chew","download_url":"https://codeload.github.com/ray-chew/modified_ch/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":241245664,"owners_count":19933296,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["cuda","density-functional-theory","diblock-copolymer","numerical-analysis","numerical-methods","self-consistent-field-theory"],"created_at":"2024-11-12T14:13:51.231Z","updated_at":"2025-02-28T21:41:43.723Z","avatar_url":"https://github.com/ray-chew.png","language":"Jupyter Notebook","readme":"# modified_ch\nThis repository contains code that solves:\n1. The Ohta-Kawasaki / modified Cahn-Hilliard equation used in Density Functional Theory (DFT) and\n2. the modified diffusion / Fokker-Planck equation used in Self-Consistent Field Theory (SCFT).\n\nThe chapters below refer to where the results appear in my Master's thesis (available upon request).\n\n---\n\n\u003cp align=\"center\"\u003e\n\u003ca href=\"https://opensource.org/licenses/MPL-2.0\"\u003e\n\u003cimg alt=\"License: MPL 2.0\" src=https://img.shields.io/badge/License-MPL_2.0-brightgreen.svg\u003e\n\u003c/a\u003e\n\u003c/p\u003e\n\n---\n\n- DFT numerics (Chapter 4, 7):\n    1. *1D_Lie_SSP_RK2.ipynb* - 1D DFT scheme based on Lie-splitting involving a Fourier pseudospectral method, and strong-stability preserving 2nd-order accurate Runge-Kutta (SSP-RK3) time-stepping with a 2nd-order accurate central difference scheme.\n    2. *2D_Strang_SSP_RK3.ipynb* - 2D DFT scheme based on a Strang-splitting involving two Fourier-PS methods, a 3rd-order SSP-RK3, and a 4th-order accurate central difference scheme.\n\n- SCFT numerics (Chapters 6, 7):\n    1. *1D_SCFT* - 1D SCFT scheme based on the paper published by [Rasmussen and Kalosakas (2002)](https://onlinelibrary.wiley.com/doi/abs/10.1002/polb.10238).\n    2. *2D_SCFT* - 2D SCFT scheme.\n    \n- Benchmarking (Appendix F):\n    1. *GPU_test.ipynb* - Compares computational costs of CPU- and GPU-based methods. Used alongside *EOC.ipynb* for calculating the order of convergence for the 2D DFT scheme in Chapter 4, Section 4.3.\n\n- Misc:\n    1. *lsa.nb* - Mathematica code for calculating the theoretical DFT order-disorder curves.\n    2. *Pts1.csv*, *Pts2.csv* - Data points of the theoretical DFT curves.\n    3. *SCFT_Us_XN_10-15_V_1-9* and *DFT_Us_delta_0.40-0.64_V_1.0-23.8* - Output of the data arrays used to plot the scatter plots of figure 7.5 (comparison of DFT and SCFT equilibrium homogeneous lamellar periodicity).\n    4. *detect_peaks.py* - Peak counter from [here](https://github.com/demotu/BMC/blob/master/functions/detect_peaks.py).\n    5. *uArrs* - Various output arrays used in determining the order of convergence of the 2D DFT numerical scheme in chapter 4, section 4.3.\n    6. *ETDRK4* - Archived code. An attempt at the 1D exponential time-differencing 4th-order accurate Runge-Kutta method. See [Kassam and Trefethen (2005)](https://people.maths.ox.ac.uk/trefethen/publication/PDF/2005_111.pdf) for more details. The method works for small enough time steps.\n    7. *Lie_Adam-Bashforth* - My first attempt at the DFT numerical scheme. It works in 1D, 2D, and 3D. However, the stability analysis of this scheme is not easy.\n","funding_links":[],"categories":[],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fray-chew%2Fmodified_ch","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fray-chew%2Fmodified_ch","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fray-chew%2Fmodified_ch/lists"}