| Title | Linear scaling computation of forces for the domain-decomposition linear Poisson-Boltzmann method |
| Author | |
| Corresponding Author | Jha, Abhinav; Jha, Abhinav |
| Publication Years | 2023-03-14
|
| DOI | |
| Source Title | |
| ISSN | 0021-9606
|
| EISSN | 1089-7690
|
| Volume | 158Issue:10 |
| Abstract | The Linearized Poisson-Boltzmann (LPB) equation is a popular and widely accepted model for accounting solvent effects in computational (bio-) chemistry. In the present article, we derive the analytical forces using the domain-decomposition-based LPB-method with a van-der Waals or solvent-accessible surface. We present an efficient strategy to compute the forces and its implementation, allowing linear scaling of the method with respect to the number of atoms using the fast multipole method. Numerical tests illustrate the accuracy of the computation of the analytical forces and compare the efficiency with other available methods.
© 2023 Author(s). |
| URL | [Source Record] |
| Indexed By | |
| Language | English
|
| SUSTech Authorship | Others
|
| Funding Project | C.Q. is supported by NSFC Grant No. 12271241, the fund of the Guangdong Provincial Key Laboratory of Computational Science and Material Design (Grant No. 2019B030301001), and Shenzhen Science and Technology Program (Grant No. RCYX20210609104358076). A.J., A.M., and B.S. acknowledge support by the German Research Foundation (DFG), under Project No. 440641818. The authors acknowledge support by the state of Baden-Württemberg through bwHPC.
|
| WOS Research Area | Chemistry
; Physics
|
| WOS Subject | Chemistry, Physical
; Physics, Atomic, Molecular & Chemical
|
| WOS Accession No | WOS:000946165200012
|
| Publisher | |
| EI Accession Number | 20231113727533
|
| EI Keywords | Boltzmann Equation
; Computational Chemistry
; Domain Decomposition Methods
; Numerical Methods
; Poisson Equation
; Solvents
; Van Der Waals Forces
|
| ESI Classification Code | Chemistry:801
; Physical Chemistry:801.4
; Chemical Agents And Basic Industrial Chemicals:803
; Calculus:921.2
; Numerical Methods:921.6
; Statistical Methods:922
; Atomic And Molecular Physics:931.3
|
| ESI Research Field | CHEMISTRY
|
| Data Source | EV Compendex
|
| Citation statistics |
Cited Times [WOS]:0
|
| Document Type | Journal Article |
| Identifier | http://kc.sustech.edu.cn/handle/2SGJ60CL/519807 |
| Affiliation | 1.Institute of Applied Analysis and Numerical Simulation, Universität Stuttgart, Pfaffenwaldring 57, Stuttgart; 70569, Germany 2.Applied and Computational Mathematics, RWTH Aachen University, Schinkelstraße 2, Aachen; 52062, Germany 3.Shenzhen International Center for Mathematics, Southern University of Science and Technology, Shenzhen, China 4.Institute of Applied Analysis and Numerical Simulation, Universität Stuttgart, Pfaffenwaldring 57, Stuttgart; 70569, Germany 5.Applied and Computational Mathematics, RWTH Aachen University, Schinkelstraße 2, Aachen; 52062, Germany 6.Shenzhen International Center for Mathematics, Southern University of Science and Technology, Shenzhen, China |
| Recommended Citation GB/T 7714 |
Jha, Abhinav,Nottoli, Michele,Mikhalev, Aleksandr,et al. Linear scaling computation of forces for the domain-decomposition linear Poisson-Boltzmann method[J]. JOURNAL OF CHEMICAL PHYSICS,2023,158(10).
|
| APA |
Jha, Abhinav.,Nottoli, Michele.,Mikhalev, Aleksandr.,Quan, Chaoyu.,Stamm, Benjamin.,...&Stamm, Benjamin.(2023).Linear scaling computation of forces for the domain-decomposition linear Poisson-Boltzmann method.JOURNAL OF CHEMICAL PHYSICS,158(10).
|
| MLA |
Jha, Abhinav,et al."Linear scaling computation of forces for the domain-decomposition linear Poisson-Boltzmann method".JOURNAL OF CHEMICAL PHYSICS 158.10(2023).
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