Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations

2011 ◽  
Vol 7 (3) ◽  
pp. 610-617 ◽  
Author(s):  
Filippo Lipparini ◽  
Giovanni Scalmani ◽  
Benedetta Mennucci ◽  
Michael J. Frisch
Keyword(s):  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Coupled Equations ◽  
Consistent Field ◽  
Self Consistent ◽  
New Strategy ◽  
Self Consistent Field ◽  
Polarizable Continuum

scholarly journals Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation

2017 ◽  
Vol 19 (1) ◽  
pp. 366-379 ◽  
Author(s):  
Roberto Di Remigio ◽  
Maarten T. P. Beerepoot ◽  
Yann Cornaton ◽  
Magnus Ringholm ◽  
Arnfinn Hykkerud Steindal ◽  
...  
Keyword(s):  
Cross Sections ◽  
Arbitrary Order ◽  
Polarizable Continuum Model ◽  
Response Functions ◽  
Response Theory ◽  
Consistent Field ◽  
Field Response ◽  
Self Consistent Field ◽  
Polarizable Continuum ◽  
Theory Framework

We present the first derivation and implementation of an open-ended SCF response theory framework including solvent effects to derive expressions for arbitrary order response functions and their residues, essential for evaluating multiphoton absorption cross sections.

SCALE-SETTING WITHOUT THE HIGGS MECHANISM: NON-ABELIAN SYMMETRY

1992 ◽  
Vol 07 (01) ◽  
pp. 201-207
Author(s):  
J. T. ANDERSON
Keyword(s):  
Equations Of Motion ◽  
Mass Scale ◽  
Higgs Mechanism ◽  
The Self ◽  
Current Conservation ◽  
Coupled Equations ◽  
Consistent Field ◽  
Zero Current ◽  
Self Consistent ◽  
Self Consistent Field

For the non-Abelian Higgs model it is shown that the coupled equations of motion for Aμ, ϕ and ϕ* have nonanalytic singularities which must be removed if the equations are integrable. Current conservation is found to remove the singularities in the vector-field equation and give a mass scale independent of V and the Higgs mechanism. The self-consistent field solutions for Aμ and the ϕ fields give either (1) the Higgs mechanism, zero current and the pure-gauge solution, or (2) nonzero current, a gauge-covariant solution and the mass scale independent of V and the Higgs mechanism.

scholarly journals A domain decomposition method for the polarizable continuum model based on the solvent excluded surface

2018 ◽  
Vol 28 (07) ◽  
pp. 1233-1266 ◽  
Author(s):  
Chaoyu Quan ◽  
Benjamin Stamm ◽  
Yvon Maday
Keyword(s):  
Domain Decomposition ◽  
Decomposition Method ◽  
Continuum Model ◽  
Domain Decomposition Method ◽  
Polarizable Continuum Model ◽  
Molecular Surface ◽  
Spherical Coordinate ◽  
Generalized Poisson ◽  
Coupled Equations ◽  
Polarizable Continuum

In this paper, an efficient solver for the polarizable continuum model in quantum chemistry is developed which takes the solvent excluded surface (the smooth molecular surface) as the solute–solvent boundary. This model requires to solve a generalized Poisson (GP) equation defined in [Formula: see text] with a space-dependent dielectric permittivity function. First, the original GP-equation is transformed into a system of two coupled equations defined in a bounded domain. Then, this domain is decomposed into overlapping balls and the Schwarz domain decomposition method is used. This method involves a direct Laplace solver and an efficient GP-solver to solve the local sub-equations in balls. For each solver, the spherical harmonics are used as basis functions in the angular direction of the spherical coordinate system. A series of numerical experiments are presented to test the performance of this method.

scholarly journals Propiedades catalíticas de grafeno dopado con metales de transición

2018 ◽  
Vol 23 (2) ◽  
Author(s):  
Víctor Aramburu ◽  
María López ◽  
Héctor Fasoli
Keyword(s):  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Reaction Field ◽  
Self Consistent ◽  
Polarizable Continuum

RESUMEN En este trabajo se realiza un estudio basado en la Teoría del Funcional de la Densidad de láminas de grafeno dopadas con Fe, Co y Ni. Se adopta el funcional PBE1PBE y los pseudopotenciales LANL2DZ para los átomos metálicos y las bases 6-31G++(d) para los átomos de carbono. Se analizan tres sistemas formados por la sustitución de un átomo carbono por uno de Fe, Co y Ni, respectivamente. Se estudiaron las propiedades energéticas, electrónicas y la reactividad química, haciendo una comparación sistemática con una lámina de grafeno puro. Para simular la presencia del solvente en los sistemas de estudio se empleó el modelo SCRF=PCM (Self-Consistent Reaction Field=Polarizable Continuum Model). Asimismo, se determinaron las propiedades catalíticas de los sistemas frente a la adsorción de O2. Los resultados indican que la presencia del heteroátomos metálicos y agua como solvente modifica la reactividad química y la adsorción de dioxígeno, lo que podría ser determinante en las propiedades catalíticas del grafeno dopado. La lámina de grafeno dopado con níquel resulta la más reactiva y la que presenta energía más favorable frente a la adsorción de oxígeno.

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