A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities

2003 ◽  
Vol 118 (6) ◽  
pp. 2498 ◽  
Author(s):  
Qin Wu ◽  
Weitao Yang
Keyword(s):  
Optimization Method ◽  
Density Functionals ◽  
Electron Densities ◽  
Direct Optimization ◽  
Exchange Correlation

scholarly journals Variational calculations of excited states via direct optimization of the orbitals in DFT

2020 ◽  
Vol 224 ◽  
pp. 448-466 ◽  
Author(s):  
Gianluca Levi ◽  
Aleksei V. Ivanov ◽  
Hannes Jónsson
Keyword(s):  
Excited States ◽  
Electronic States ◽  
Optimization Method ◽  
Density Functionals ◽  
Excited Electronic States ◽  
Direct Optimization ◽  
Variational Calculations

A direct optimization method for obtaining excited electronic states using density functionals is presented.

Well Placement Technique and Production Optimization for Mature Field - A Case Study of L-X Field

2020 ◽  
Vol 46 ◽  
pp. 168-179
Author(s):  
Patrick Nwafor ◽  
Kelani Bello
Keyword(s):  
Oil And Gas ◽  
Optimization Technique ◽  
Optimal Solution ◽  
Oil And Gas Industry ◽  
Optimization Method ◽  
Simulation Software ◽  
Production Optimization ◽  
Direct Optimization ◽  
Well Placement ◽  
Local Optimal Solution

A Well placement is a well-known technique in the oil and gas industry for production optimization and are generally classified into local and global methods. The use of simulation software often deployed under the direct optimization technique called global method. The production optimization of L-X field which is at primary recovery stage having five producing wells was the focus of this work. The attempt was to optimize L-X field using a well placement technique.The local methods are generally very efficient and require only a few forward simulations but can get stuck in a local optimal solution. The global methods avoid this problem but require many forward simulations. With the availability of simulator software, such problem can be reduced thus using the direct optimization method. After optimization an increase in recovery factor of over 20% was achieved. The results provided an improvement when compared with other existing methods from the literatures.

Multi-Objective Topology Optimization for Bevel Gear and Geometrical Reconstruction

2013 ◽  
Vol 278-280 ◽  
pp. 139-142
Author(s):  
Xiang Bian ◽  
Zong De Fang ◽  
Kun Qin ◽  
Lifei Lian ◽  
Bao Yu Zhang
Keyword(s):  
Topology Optimization ◽  
Optimization Method ◽  
Tooth Root ◽  
Multi Objective Optimization ◽  
Direct Optimization ◽  
Multi Objective ◽  
Gear Modification ◽  
Parametric Cad ◽  
Straight Lines ◽  
Root Stress

Usually the gear modification is a main measure to reduce the vibration and noise of the gears, but in view of the complexity of the gear modification, topology optimization method was used to optimize the structure of the gear. The minimum volume was set as the direct optimization goal. To achieve the target of reducing contact stress, tooth root bending stress and improving flexibility, the upper bound of the stress and lower bound of the flexibility were set appropriately, thus realizing multi-objective optimization indirectly. A method for converting topology result into parametric CAD model which can be modified was presented, by fitting the topology result with simple straight lines and arcs, the model can be smoothed automatically, after further regulating, the geometry reconstruction was finished. After topology optimization, the resulting structure and properties of the gear are consistent with cavity gear. While reducing the weight of the gear, the noise can be reduced and its life would be extended through increasing flexibility and reducing tooth root stress.

On the accuracy of molecular exchange-correlation potentials computed from electron densities

1997 ◽  
Vol 265 (6) ◽  
pp. 614-620 ◽  
Author(s):  
David J. Tozer ◽  
Kausala Somasundram ◽  
Nicholas C. Handy
Keyword(s):  
Electron Densities ◽  
Exchange Correlation

scholarly journals London dispersion forces without density distortion: a path to first principles inclusion in density functional theory

2020 ◽  
Vol 224 ◽  
pp. 145-165
Author(s):  
Derk Pieter Kooi ◽  
Paola Gori-Giorgi
Keyword(s):  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Dispersion Forces ◽  
Density Functionals ◽  
Functional Theory ◽  
Exchange Correlation ◽  
State Densities ◽  
London Dispersion ◽  
London Dispersion Forces

We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange–correlation holes of the isolated fragments.

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