NONLOCAL FUNCTIONALS FOR EXCHANGE AND CORRELATION IN DENSITY FUNCTIONAL THEORY - APPLICATION TO ATOMS AND TO SMALL ATOMIC CLUSTERS

摘要

The local density approximation (LDA) to exchange and correlation effects has well-known limitations. The nonlocal weighted density approximation (WDA) corrects some of those defects. This is illustrated here by applications to free atoms and small atomic clusters. The WDA also induces a nonlocal kinetic energy functional that is tested for atoms. (C) 1995 John Wiley & Sons, Inc. [References: 43]