缩放比例                        
                
                                
                        
                            线性比例尺                        
                
                                
                        
                            简单(哲学)                        
                
                                
                        
                            自旋密度                        
                
                                
                        
                            统计物理学                        
                
                                
                        
                            自旋(空气动力学)                        
                
                                
                        
                            局部密度近似                        
                
                                
                        
                            Kohn-Sham方程                        
                
                                
                        
                            量子力学                        
                
                                
                        
                            物理                        
                
                                
                        
                            电子结构                        
                
                                
                        
                            密度泛函理论                        
                
                                
                        
                            凝聚态物理                        
                
                                
                        
                            数学                        
                
                                
                        
                            热力学                        
                
                                
                        
                            几何学                        
                
                                
                        
                            大地测量学                        
                
                                
                        
                            认识论                        
                
                                
                        
                            哲学                        
                
                                
                        
                            地理                        
                
                        
                    
            作者
            
                John P. Perdew,Kieron Burke,Matthias Ernzerhof            
         
                    
        
    
            
            标识
            
                                    DOI:10.1103/physrevlett.77.3865
                                    
                                
                                 
         
        
                
            摘要
            
            Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential.
         
            
 
                 
                
                    
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