Scheme for calculating the orbital-dependent exchange-correlation potential using the virial theorem: Application to atomic systems
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概要
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We present a density-functional scheme for calculating the orbital-dependent exchange-correlation potential using the virial theorem as a sum rule. In order to check the validity of this scheme, atomic-structure calculations only with the exchange potential are performed. The accuracy of this scheme is shown to be comparable to that of the optimized effective potential (OEP) method, while the computational workload is extremely reduced compared to the OEP method.
- AMER PHYSICAL SOCの論文
- 2008-06-00
AMER PHYSICAL SOC | 論文
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