Improving the accuracy of density-functional theory calculation: the genetic algorithm and neural network approach.
نویسندگان
چکیده
The combination of genetic algorithm and neural network approach (GANN) has been developed to improve the calculation accuracy of density functional theory. As a demonstration, this combined quantum mechanical calculation and GANN correction approach has been applied to evaluate the optical absorption energies of 150 organic molecules. The neural network approach reduces the root-mean-square (rms) deviation of the calculated absorption energies of 150 organic molecules from 0.47 to 0.22 eV for the TDDFTB3LYP6-31G(d) calculation, and the newly developed GANN correction approach reduces the rms deviation to 0.16 eV.
منابع مشابه
Improving Accuracy of DGPS Correction Prediction in Position Domain using Radial Basis Function Neural Network Trained by PSO Algorithm
Differential Global Positioning System (DGPS) provides differential corrections for a GPS receiver in order to improve the navigation solution accuracy. DGPS position signals are accurate, but very slow updates. Improving DGPS corrections prediction accuracy has received considerable attention in past decades. In this research work, the Neural Network (NN) based on the Gaussian Radial Basis Fun...
متن کاملA New Method for Intrusion Detection Using Genetic Algorithm and Neural Network
The article attempts to have neural network and genetic algorithm techniques present a model for classification on dataset. The goal is design model can the subject acted a firewall in network and this model with compound optimized algorithms create reliability and accuracy and reduce error rate couse of this is article use feedback neural network and compared to previous methods increase a...
متن کاملA New Method for Intrusion Detection Using Genetic Algorithm and Neural Network
The article attempts to have neural network and genetic algorithm techniques present a model for classification on dataset. The goal is design model can the subject acted a firewall in network and this model with compound optimized algorithms create reliability and accuracy and reduce error rate couse of this is article use feedback neural network and compared to previous methods increase a...
متن کاملA New Method for Intrusion Detection Using Genetic Algorithm and Neural network
Abstract— In order to provide complete security in a computer system and to prevent intrusion, intrusion detection systems (IDS) are required to detect if an attacker crosses the firewall, antivirus, and other security devices. Data and options to deal with it. In this paper, we are trying to provide a model for combining types of attacks on public data using combined methods of genetic algorit...
متن کاملTransparent Machine Learning Algorithm Offers Useful Prediction Method for Natural Gas Density
Machine-learning algorithms aid predictions for complex systems with multiple influencing variables. However, many neural-network related algorithms behave as black boxes in terms of revealing how the prediction of each data record is performed. This drawback limits their ability to provide detailed insights concerning the workings of the underlying system, or to relate predictions to specific ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 126 14 شماره
صفحات -
تاریخ انتشار 2007