Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods
نویسندگان
چکیده
منابع مشابه
Sparse Matrices in Self–Consistent Field Methods
This thesis is part of an effort to enable large–scale Hartree–Fock/Kohn–Sham (HF/KS) calculations. The objective is to model molecules and materials containing thousands of atoms at the quantum mechanical level. HF/KS calculations are usually performed with the Self-Consistent Field (SCF) method. This method involves two computationally intensive steps. These steps are the construction of the ...
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Self-consistent methods have been used in the low-energy nuclear structure studies over many years, and represent a mature field with numerous successful applications. A number of computer codes solving the nuclear Hartree-Fock (HF) problem have already been developed. Two types of effective nucleon-nucleon interactions have been mainly employed. Starting with the work of Vautherin and Brink 6 ...
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Rights: © 1995 American Physical Society (APS). This is the accepted version of the following article: Puska, M. J. & Seitsonen, Ari P. & Nieminen, Risto M. 1995. Electron-positron Car-Parrinello methods: Self-consistent treatment of charge densities and ionic relaxations. Physical Review B. Volume 52, Issue 15. 10947-10961. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.52.10947, which has...
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This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solvent models are examined. Enforcing a variational ground state energy expression in the state-specific model is found to reduce it to the vertical excitatio...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 1971
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.560050411