Related papers: Efficient Optimization Method for Finding Minimum …
The Minima Hopping global optimization method uses physically realizable molecular dynamics moves in combination with an energy feedback that guarantees the escape from any potential energy funnel. For the purpose of finding reactions…
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used…
In finite systems, such as nanoparticles and gas-phase molecules, calculations of minimum energy paths (MEPs) connecting initial and final states of transitions as well as searches for saddle points are complicated by the presence of…
We investigate the optimal transport problem between probability measures when the underlying cost function is understood to satisfy a least action principle, also known as a Lagrangian cost. These generalizations are useful when connecting…
We present a steepest descent energy minimization scheme for micromagnetics. The method searches on a curve that lies on the sphere which keeps the magnitude of the magnetization vector constant. The step size is selected according to a…
We show that molecular dynamics based moves in the Minima Hopping (MH) method are more efficient than saddle point crossing moves which select the lowest possible saddle point. For binary systems we incorporate identity exchange moves in a…
Electromagnetismlike Optimization (EMO) is a global optimization algorithm, particularly well suited to solve problems featuring nonlinear and multimodal cost functions. EMO employs searcher agents that emulate a population of charged…
This paper outlines an energy-minimization finite-element approach to the modeling of equilibrium configurations for nematic liquid crystals in the presence of internal and external electric fields. The method targets minimization of system…
We study the problem of computing constrained shortest paths for battery electric vehicles. Since battery capacities are limited, fastest routes are often infeasible. Instead, users are interested in fast routes on which the energy…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
An optimal choice of proper kinematical variables is one of the main steps in using neural networks (NN) in high energy physics. Our method of the variable selection is based on the analysis of a structure of Feynman diagrams (singularities…
A global optimization method called Greedy Neighborhood Search (GNS) and a novel conformational sampling method using a spherical distribution is proposed to find the minimum energy conformation of a protein-like heteropolymer model called…
Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or…
The nudged elastic band (NEB) method is one of the most widely used techniques for determining minimum-energy reaction pathways and activation barriers between known initial and final states. However, conventional implementations face steep…
Calculations of stable and metastable magnetic states as well as minimum energy paths for transitions between states are carried out using a noncollinear extension of the multiple-impurity Alexander-Anderson model and a magnetic force…
Power system restoration after a major blackout is a complex process, in which selection of energising paths is a key issue to realize unit and load restoration safely and efficiently. In general, the energising path scheme made beforehand…
We implement an efficient energy-minimization algorithm for finite-difference micromagnetics that proofs especially useful for the computation of hysteresis loops. Compared to results obtained by time integration of the…
Finding efficient tensor contraction paths is essential for a wide range of problems, including model counting, quantum circuits, graph problems, and language models. There exist several approaches to find efficient paths, such as the…
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serpentine minimal energy path (MEP). If a single climbing image…
We report a new algorithm for constructing pathways between local minima that involve a large number of intervening transition states on the potential energy surface. A significant improvement in efficiency has been achieved by changing the…