scholarly journals Construction of a Minimum Energy Path for the VT Flash Model by the String Method Coupled with the Exponential Time Differencing Scheme

2021 ◽  
Vol 30 (5) ◽  
pp. 1529-1544
Author(s):  
Yuze Zhang
Keyword(s):  
Minimum Energy ◽  
Minimum Energy Path ◽  
String Method ◽  
Exponential Time ◽  
Exponential Time Differencing

Optimization-Based String Method for Finding Minimum Energy Path

2013 ◽  
Vol 14 (2) ◽  
pp. 265-275 ◽  
Author(s):  
Amit Samanta ◽  
Weinan E
Keyword(s):  
Minimum Energy ◽  
Smooth Curve ◽  
Chem Phys ◽  
Descent Method ◽  
Method Phys ◽  
Steepest Descent Method ◽  
Minimum Energy Path ◽  
String Method ◽  
Constrained Minimization Problems ◽  
Minimization Algorithms

AbstractWe present an efficient algorithm for calculating the minimum energy path (MEP) and energy barriers between local minima on a multidimensional potential energy surface (PES). Such paths play a central role in the understanding of transition pathways between metastable states. Our method relies on the original formulation of the string method [Phys. Rev. B, 66,052301 (2002)], i.e. to evolve a smooth curve along a direction normal to the curve. The algorithm works by performing minimization steps on hyperplanes normal to the curve. Therefore the problem of finding MEP on the PES is remodeled as a set of constrained minimization problems. This provides the flexibility of using minimization algorithms faster than the steepest descent method used in the simplified string method [J. Chem. Phys., 126(16), 164103 (2007)]. At the same time, it provides a more direct analog of the finite temperature string method. The applicability of the algorithm is demonstrated using various examples.

scholarly journals Exponential time differencing based efficient SC-PML for RCS simulation

2020 ◽  
Vol 31 (4) ◽  
pp. 703-711 ◽  
Author(s):  
Niu Liqiang ◽  
Xie Yongjun ◽  
Jiang Haolin ◽  
Wu Peiyu
Keyword(s):  
Exponential Time ◽  
Exponential Time Differencing

scholarly journals Exponential-time differencing schemes for low-mass DPD systems

2014 ◽  
Vol 185 (1) ◽  
pp. 229-235 ◽  
Author(s):  
N. Phan-Thien ◽  
N. Mai-Duy ◽  
D. Pan ◽  
B.C. Khoo
Keyword(s):  
Exponential Time ◽  
Exponential Time Differencing ◽  
Low Mass

scholarly journals Minimum-Energy Path for a U6 RNA Conformational Change Involving Protonation, Base-Pair Rearrangement and Base Flipping

2009 ◽  
Vol 391 (5) ◽  
pp. 894-905 ◽  
Author(s):  
Vincenzo Venditti ◽  
Lawrence Clos ◽  
Neri Niccolai ◽  
Samuel E. Butcher
Keyword(s):  
Conformational Change ◽  
Base Pair ◽  
Minimum Energy ◽  
Minimum Energy Path ◽  
Base Flipping ◽  
U6 Rna
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