Self-consistency fields

On the ordinate, two quantities are plotted (i) the mean-field potential between the second electron and the other 1 s electron computed, via the self-consistent field (SCF) process (described later), as the interaction of... 

Roos B O 1987 The complete active space self-consistent field method and its applications in electronic structure calculations Adv. Chem. Phys. 69 399-445... 

Olsen J and J0rgensen P 1995 Time-dependent response theory with applications to self-consistent field and multiconfigurational self-consistent field wave functions Modern Electronic Structure Theory vo 2, ed D R Yarkony (Singapore World Scientific) pp 857-990... 

Pisani C 1978 Approach to the embedding problem in chemisorption in a self-consistent-field-molecular-orbital formalism Phys. Rev. B 17 3143... 

Gerber R B, Buch V and Ratner M A 1982 Simplified time-dependent self consistent field approximation for intramolecular dynamics Chem. Phys. Lett. 91 173... 

Peskin U and Steinberg M 1998 A temperature-dependent Schrodinger equation based on a time-dependent self consistent field approximation J. Chem. Phys. 109 704... 

Kosloff R and Hammerich A D 1991 Nonadiabatic reactive routes and the applicability of multi configuration time dependent self consistent field approximations Feredey Discuss. Chem. Soc. 91 239-47... 

The basic self-consistent field (SCF) procedure, i.e., repeated diagonalization of the Fock matrix [26], can be viewed, if sufficiently converged, as local optimization with a fixed, approximate Hessian, i.e., as simple relaxation. To show this, let us consider the closed-shell case and restrict ourselves to real orbitals. The SCF orbital coefficients are not the... 

Werner H-J 1987 Matrix-formulated direct multiconfigurational self-consistent field and multi reference configuration interaction methods Adv. Chem. Phys. 69 1... 

Bendt P and Zunger A 1982 New approach for solving the density functional self-consistent field problem Phys. Rev. B 26 3114... 

B3.6.2.3 SELF-CONSISTENT FIELD APPROACH AND GINZBURG-LANDAU MODELS... 

The general fomi of the expansion is dictated by very general synnnetry considerations the specific coefficients for the example of a polymer blend can be derived from the self-consistent field theory. For a... 

Figure B3.6.5. Phase diagram of a ternary polymer blend consisting of two homopolymers, A and B, and a synnnetric AB diblock copolymer as calculated by self-consistent field theory. All species have the same chain length A and the figure displays a cut tlirough the phase prism at%N= 11 (which corresponds to weak segregation). The phase diagram contains two homopolymer-rich phases A and B, a synnnetric lamellar phase L and asynnnetric lamellar phases, which are rich in the A component or rich in the B component ig, respectively. From Janert and Schick [68].

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