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HERO(Hessian-Engineered Relaxation Optimizer):Suppressing“Hessian Pollution”for Accelerated First-Principles Structural Relaxation 认领 引用
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作者 Mingzhe Li Piao Ma +2 位作者 Limin Li Weijie Yang Hao Li 《Computers, Materials & Continua》 SCIE EI 2026年第7期266-277,共12页
Structural optimization is a fundamental step in density functional theory(DFT)calculations,typically driven by the Broyden-Fletcher-Goldfarb-Shanno(BFGS)optimizer.However,the standard BFGS algorithm relies on a local... Structural optimization is a fundamental step in density functional theory(DFT)calculations,typically driven by the Broyden-Fletcher-Goldfarb-Shanno(BFGS)optimizer.However,the standard BFGS algorithm relies on a local quadratic approximation of the potential energy surface(PES),which frequently breaks down in highly non-quadratic regimes typical of complex surface adsorption systems and defective bulk materials.This breakdown leads to“Hessian pollution”,a phenomenon where higher-order anharmonicities introduce spurious off-diagonal inter-atomic couplings that distort curvature estimates and significantly stall convergence.Herein,we propose a physics-inspired algorithmic intervention to the BFGS method that systematically suppresses this pollution.Once the maximum residual force drops below a specific activation threshold(e.g.,0.5 or 0.1 eV/Å),our approach conditionally resets all off-diagonal Hessian blocks,and introduces an isotropic background stiffness strategy where these blocks can be repopulated with a small positive constant rather than zeroed completely.This balances the robust stability of diagonal dominance with accelerated convergence speed.Implemented as an add-on to the Atomic Simulation Environment(ASE)Library,the method is lightweight,transferable,and compatible with standard DFT codes.Tests across diverse chemical systems,including atomic and molecular adsorbates(O*,H*,CO*)on Pt(111)surfaces and defective bulk oxides(WO3-x),demonstrate substantial reductions in the number of required force calls without biasing the final optimized geometry.It offers a practical tool for high-throughput DFT workflows that eliminates the need for domain-specific training.This method is available via our open-source package,Hessian-Engineered Relaxation Optimizer(HERO). 展开更多
关键词 Hessian-engineered relaxation optimizer density functional theory(DFT) structural optimization BFGS algorithm hessian pollution structural relaxation
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ON THE CONVERGENCE OF PARALLEL BFGS METHOD 认领 引用 被引量：1
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作者 陈忠 费浦生 《Acta Mathematica Scientia》 SCIE 1995年第3期283-294,共12页
According to the sequential BFGS method, in this paper we present an asynchronous parallel BFGS method in the case when the gradient information about the function is inexact. We assume that we have p + q processors, ... According to the sequential BFGS method, in this paper we present an asynchronous parallel BFGS method in the case when the gradient information about the function is inexact. We assume that we have p + q processors, which are divided-into two groups, the first group has p processors, the second group has q processors, the two groups are asynchronous. parallel, If we assume the objective function is twice continuously differentiable and uniformly convex, we prove the iteration converge globally to the solution, and under some additional conditions we show the method is superlinearly convergent. Finally, we show the numerical results of this algorithm. 展开更多
关键词 BFGS algorithm superlinear convergence parallel method
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Design of a multi-voltage probe system for ICRF antenna coupling resistance measurement on EAST 认领 引用
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作者 Zhen PENG Gen CHEN +2 位作者 Jianhua WANG Yanping ZHAO Yuzhou MAO 《Plasma Science and Technology》 SCIE EI CAS CSCD 2020年第10期145-151,共7页
A multi-voltage probe array system is designed to measure the coupling resistance of an ion cyclotron resonance frequency antenna. In the process of the antenna coupling resistance data extraction, the minimization al... A multi-voltage probe array system is designed to measure the coupling resistance of an ion cyclotron resonance frequency antenna. In the process of the antenna coupling resistance data extraction, the minimization algorithm, the original Levenberg–Marquardt algorithm, is replaced by the Broyden–Fletcher–Goldfarb–Shanno algorithm to achieve more stable and accurate results. Moreover, a simple model of the multi-voltage probe array was applied to simulate the performance of the Kalman filter, and to optimize the distance and position of the probes and probe number to mitigate the influence of the system noise on the rebuilt results. During the EAST experiment in 2019, a four-voltage probe array was applied to measure the coupling resistance of line 6 during high confined mode discharge. The measurement results by the multivoltage probe array system and the voltage/current probe pair show a good agreement. 展开更多
关键词 EAST ICRF BFGS algorithm multi-voltage probe coupling resistance
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Prediction of Flow Duration Curves for Ungauged Basins with Quasi-Newton Method 认领 引用
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作者 Mutlu Yasar Neset Orhan Baykan 《Journal of Water Resource and Protection》 CAS 2013年第1期97-110,共14页
Prediction of flow-duration-curves (FDC) is an important task for water resources planning, management and hydraulic energy production. Classification of the basins as carstic and non-carstic may be used to estimate p... Prediction of flow-duration-curves (FDC) is an important task for water resources planning, management and hydraulic energy production. Classification of the basins as carstic and non-carstic may be used to estimate parameters of the FDC with predictive tools for catchments with/without observed stream flow. There is a need for obtaining FDC for ungauged stations for efficient water resource planning. Thus, study proposes a quite new approach, called the EREFDC model, for estimating the parameters of the FDC for which the parameters of the FDC are obtained with quasi-Newton method. Estimation are made for using the bv gauged stations at first than the FDC parameters are estimated for ungauged stations based on drainage area, annual mean precipitation, mean permeability, mean slope, latitude, longitude, and elevation from the mean sea level are used. The EREFDC model consists of various type of linear- and nonlinear mathematical equations, is able to predict a wide range of the FDC parameters for gauged and ungauged basins. The method is applied to 72 unimpaired catchments studied are about for 50 years average daily measured stream flow. Results showed that the EREFDC model may be used for estimating. FDC parameters for ungauged hydrological basins in order to find FDC for ungauged stations. Results also showed that the EREFDC model performs better in carstic regions than non-carstic regions. In addition, parameters of FDC for tributaries at the basins with insufficient flow data or without flow data may be determined by using basin characteristics. 展开更多
关键词 Flow Duration Curve Optimization BFGS Algorithm Basin Characteristics
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Assessing the Efficacy of Improved Learning in Hourly Global Irradiance Prediction 认领 引用
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作者 Abdennasser Dahmani Yamina Ammi +6 位作者 Nadjem Bailek Alban Kuriqi Nadhir Al-Ansari Salah Hanini Ilhami Colak Laith Abualigah El-Sayed M.El-kenawy 《Computers, Materials & Continua》 SCIE EI 2023年第11期2579-2594,共16页
Increasing global energy consumption has become an urgent problem as natural energy sources such as oil,gas,and uranium are rapidly running out.Research into renewable energy sources such as solar energy is being purs... Increasing global energy consumption has become an urgent problem as natural energy sources such as oil,gas,and uranium are rapidly running out.Research into renewable energy sources such as solar energy is being pursued to counter this.Solar energy is one of the most promising renewable energy sources,as it has the potential to meet the world’s energy needs indefinitely.This study aims to develop and evaluate artificial intelligence(AI)models for predicting hourly global irradiation.The hyperparameters were optimized using the Broyden-FletcherGoldfarb-Shanno(BFGS)quasi-Newton training algorithm and STATISTICA software.Data from two stations in Algeria with different climatic zones were used to develop the model.Various error measurements were used to determine the accuracy of the prediction models,including the correlation coefficient,the mean absolute error,and the root mean square error(RMSE).The optimal support vector machine(SVM)model showed exceptional efficiency during the training phase,with a high correlation coefficient(R=0.99)and a low mean absolute error(MAE=26.5741 Wh/m2),as well as an RMSE of 38.7045 Wh/m2 across all phases.Overall,this study highlights the importance of accurate prediction models in the renewable energy,which can contribute to better energy management and planning. 展开更多
关键词 Renewable energy energy prediction global irradiation artificial intelligence BFGS quasi-Newton training algorithm
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The optimal retrieval of ocean color constituent concentrations based on the variational method 认领 引用 被引量：1
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作者 YU Hong FAN Zhe DU Hua-dong 《Journal of Hydrodynamics》 SCIE EI CSCD 2013年第1期62-71,共10页
In this paper, a new approach to the optimal retrieval of the ocean color based on the variational method is developed by setting up a rational target functional combining with the Broydor Fletcher, Goldfarb, Shanno ... In this paper, a new approach to the optimal retrieval of the ocean color based on the variational method is developed by setting up a rational target functional combining with the Broydor Fletcher, Goldfarb, Shanno （BFGS） optimal algorithm. The numerical tests and the exemplary retrievals are carried out and compared with the statistical retrievals and the optimal retrievals based on the genetic algorithm. The results show that this approach enjoys a higher accuracy as compared to the statistical method and a higher efficiency as compared to the genetic algorithm. The optimal retrieval method presented in this paper provides a new idea for the ocean color inversion and could also be used as a reference for the direct assimilation of the satellite data into the ecological models. 展开更多
关键词 ocean color optimal retrieval variational method Broydor Fletcher Goldfarb Shanno （BFGS） algorithm
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