A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination
In this study, the adaption of the recently published molecular GFN-FF for periodic boundary conditions (pGFN-FF) is described through the use of neighbor lists combined with appropriate charge sums to handle any dimensionality from 1D polymers to 2D surfaces and 3D solids. Numerical integration ove...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Language: | English |
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AMER CHEMICAL SOC
2021
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| Subjects: | |
| Online Access: | http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/88978 |
| _version_ | 1848765129118711808 |
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| author | Gale, Julian Leblanc, L.M. Spackman, Peter Silvestri, A. Raiteri, Paolo |
| author_facet | Gale, Julian Leblanc, L.M. Spackman, Peter Silvestri, A. Raiteri, Paolo |
| author_sort | Gale, Julian |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | In this study, the adaption of the recently published molecular GFN-FF for periodic boundary conditions (pGFN-FF) is described through the use of neighbor lists combined with appropriate charge sums to handle any dimensionality from 1D polymers to 2D surfaces and 3D solids. Numerical integration over the Brillouin zone for the calculation of πbond orders of periodic fragments is also included. Aside from adapting the GFN-FF method to handle periodicity, improvements to the method are proposed in regard to the calculation of topological charges through the inclusion of a screened Coulomb term that leads to more physical charges and avoids a number of pathological cases. Short-range damping of three-body dispersion is also included to avoid collapse of some structures. Analytic second derivatives are also formulated with respect to both Cartesian and strain variables, including prescreening of terms to accelerate the dispersion/coordination number contribution to the Hessian. The modified pGFN-FF scheme is then applied to a wide range of different materials in order to examine how well this universal model performs. |
| first_indexed | 2025-11-14T11:30:20Z |
| format | Journal Article |
| id | curtin-20.500.11937-88978 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:30:20Z |
| publishDate | 2021 |
| publisher | AMER CHEMICAL SOC |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-889782022-11-11T08:11:27Z A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination Gale, Julian Leblanc, L.M. Spackman, Peter Silvestri, A. Raiteri, Paolo Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics MOLECULAR-DYNAMICS SIMULATIONS INTERATOMIC POTENTIALS HALIDE PEROVSKITES AB-INITIO WATER DERIVATION MECHANICS CRYSTALS SYSTEMS MODEL In this study, the adaption of the recently published molecular GFN-FF for periodic boundary conditions (pGFN-FF) is described through the use of neighbor lists combined with appropriate charge sums to handle any dimensionality from 1D polymers to 2D surfaces and 3D solids. Numerical integration over the Brillouin zone for the calculation of πbond orders of periodic fragments is also included. Aside from adapting the GFN-FF method to handle periodicity, improvements to the method are proposed in regard to the calculation of topological charges through the inclusion of a screened Coulomb term that leads to more physical charges and avoids a number of pathological cases. Short-range damping of three-body dispersion is also included to avoid collapse of some structures. Analytic second derivatives are also formulated with respect to both Cartesian and strain variables, including prescreening of terms to accelerate the dispersion/coordination number contribution to the Hessian. The modified pGFN-FF scheme is then applied to a wide range of different materials in order to examine how well this universal model performs. 2021 Journal Article http://hdl.handle.net/20.500.11937/88978 10.1021/acs.jctc.1c00832 English http://purl.org/au-research/grants/arc/FL180100087 AMER CHEMICAL SOC fulltext |
| spellingShingle | Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics MOLECULAR-DYNAMICS SIMULATIONS INTERATOMIC POTENTIALS HALIDE PEROVSKITES AB-INITIO WATER DERIVATION MECHANICS CRYSTALS SYSTEMS MODEL Gale, Julian Leblanc, L.M. Spackman, Peter Silvestri, A. Raiteri, Paolo A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination |
| title | A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination |
| title_full | A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination |
| title_fullStr | A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination |
| title_full_unstemmed | A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination |
| title_short | A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination |
| title_sort | universal force field for materials, periodic gfn-ff: implementation and examination |
| topic | Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics MOLECULAR-DYNAMICS SIMULATIONS INTERATOMIC POTENTIALS HALIDE PEROVSKITES AB-INITIO WATER DERIVATION MECHANICS CRYSTALS SYSTEMS MODEL |
| url | http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/88978 |