scholarly journals First Principles Determination of Electronic Excitations Induced by Charged Particles

2019 ◽  
Author(s):  
David Lingerfelt ◽  
Panchapakesan Ganesh ◽  
Jacek Jakowski ◽  
Bobby Sumpter
Keyword(s):  
Point Charge ◽  
Scalar Potential ◽  
Charged Particles ◽  
Electronic Excitations ◽  
Consistent Field ◽  
External Point ◽  
Electronic Response ◽  
Self Consistent Field ◽  
General Method

A time dependent self consistent field based method for determining the rates of electronic excitations induced in materials by the presence of external point charges is presented. The method utilizes the full scalar potential of the external point charge in the interaction Hamiltonian instead of relying on multipolar expansions thereof. A general method is presented for determining the conditions under which dipole selection rules are adequate to describe the electronic response of the material to perturbation by external point charges. The position dependence of point charge induced transition rates between the ground and lowest few excited electronic states was resolved for a small polybenzoid. Notably, electronic excitations that are optically forbidden can be strongly allowed for particular positions of the perturbing point charge. Application of the methods detailed here can lead to an improved understanding of the electronic response of materials under irradiation by beams of charged particles.

First Principles Determination of Electronic Excitations Induced by Charged Particles

2019 ◽  
Author(s):  
David Lingerfelt ◽  
Panchapakesan Ganesh ◽  
Jacek Jakowski ◽  
Bobby Sumpter
Keyword(s):  
Point Charge ◽  
Scalar Potential ◽  
Charged Particles ◽  
Electronic Excitations ◽  
Consistent Field ◽  
External Point ◽  
Electronic Response ◽  
Self Consistent Field ◽  
General Method

A time dependent self consistent field based method for determining the rates of electronic excitations induced in materials by the presence of external point charges is presented. The method utilizes the full scalar potential of the external point charge in the interaction Hamiltonian instead of relying on multipolar expansions thereof. A general method is presented for determining the conditions under which dipole selection rules are adequate to describe the electronic response of the material to perturbation by external point charges. The position dependence of point charge induced transition rates between the ground and lowest few excited electronic states was resolved for a small polybenzoid. Notably, electronic excitations that are optically forbidden can be strongly allowed for particular positions of the perturbing point charge. Application of the methods detailed here can lead to an improved understanding of the electronic response of materials under irradiation by beams of charged particles.

scholarly journals First Principles Determination of Electronic Excitations Induced by Charged Particles

2019 ◽  
Author(s):  
David Lingerfelt ◽  
Panchapakesan Ganesh ◽  
Jacek Jakowski ◽  
Bobby Sumpter
Keyword(s):  
Point Charge ◽  
Scalar Potential ◽  
Charged Particles ◽  
Electronic Excitations ◽  
Consistent Field ◽  
External Point ◽  
Electronic Response ◽  
Self Consistent Field ◽  
General Method

A time dependent self consistent field based method for determining the rates of electronic excitations induced in materials by the presence of external point charges is presented. The method utilizes the full scalar potential of the external point charge in the interaction Hamiltonian instead of relying on multipolar expansions thereof. A general method is presented for determining the conditions under which dipole selection rules are adequate to describe the electronic response of the material to perturbation by external point charges. The position dependence of point charge induced transition rates between the ground and lowest few excited electronic states was resolved for a small polybenzoid. Notably, electronic excitations that are optically forbidden can be strongly allowed for particular positions of the perturbing point charge. Application of the methods detailed here can lead to an improved understanding of the electronic response of materials under irradiation by beams of charged particles.

scholarly journals First Principles Determination of Electronic Excitations Induced by Charged Particles

2019 ◽  
Author(s):  
David Lingerfelt ◽  
Panchapakesan Ganesh ◽  
Jacek Jakowski ◽  
Bobby Sumpter
Keyword(s):  
Point Charge ◽  
Scalar Potential ◽  
Charged Particles ◽  
Electronic Excitations ◽  
Consistent Field ◽  
External Point ◽  
Electronic Response ◽  
Self Consistent Field ◽  
General Method

A time dependent self consistent field based method for determining the rates of electronic excitations induced in materials by the presence of external point charges is presented. The method utilizes the full scalar potential of the external point charge in the interaction Hamiltonian instead of relying on multipolar expansions thereof. A general method is presented for determining the conditions under which dipole selection rules are adequate to describe the electronic response of the material to perturbation by external point charges. The position dependence of point charge induced transition rates between the ground and lowest few excited electronic states was resolved for a small polybenzoid. Notably, electronic excitations that are optically forbidden can be strongly allowed for particular positions of the perturbing point charge. Application of the methods detailed here can lead to an improved understanding of the electronic response of materials under irradiation by beams of charged particles.

scholarly journals Understanding Beam Induced Electronic Excitations in Materials

2019 ◽  
Author(s):  
David Lingerfelt ◽  
Panchapakesan Ganesh ◽  
Jacek Jakowski ◽  
Bobby Sumpter
Keyword(s):  
Point Charge ◽  
Scalar Potential ◽  
Transition Rates ◽  
Electronic Excitations ◽  
Consistent Field ◽  
External Point ◽  
Electronic Response ◽  
Self Consistent Field ◽  
Position Dependence ◽  
General Method

A time dependent self consistent field based method for determining the rates of electronic excitations induced in materials by the presence of external point charges is presented. The method utilizes the full scalar potential of the external point charge in the interaction Hamiltonian instead of relying on multipolar expansions thereof. A general method is presented for determining the conditions under which dipole selection rules are adequate to describe the electronic response of the material to perturbation by external point charges. The position dependence of point charge induced transition rates between the ground and lowest few excited electronic states was resolved for a small polybenzoid. Notably, electronic excitations that are optically forbidden can be strongly allowed for particular positions of the perturbing point charge. Application of the methods detailed here can lead to an improved understanding of the electronic response of materials under irradiation by beams of charged particles.

scholarly journals Understanding Beam Induced Electronic Excitations in Materials

2019 ◽  
Author(s):  
David Lingerfelt ◽  
Panchapakesan Ganesh ◽  
Jacek Jakowski ◽  
Bobby Sumpter
Keyword(s):  
Point Charge ◽  
Scalar Potential ◽  
Transition Rates ◽  
Electronic Excitations ◽  
Consistent Field ◽  
External Point ◽  
Electronic Response ◽  
Self Consistent Field ◽  
Position Dependence ◽  
General Method

A time dependent self consistent field based method for determining the rates of electronic excitations induced in materials by the presence of external point charges is presented. The method utilizes the full scalar potential of the external point charge in the interaction Hamiltonian instead of relying on multipolar expansions thereof. A general method is presented for determining the conditions under which dipole selection rules are adequate to describe the electronic response of the material to perturbation by external point charges. The position dependence of point charge induced transition rates between the ground and lowest few excited electronic states was resolved for a small polybenzoid. Notably, electronic excitations that are optically forbidden can be strongly allowed for particular positions of the perturbing point charge. Application of the methods detailed here can lead to an improved understanding of the electronic response of materials under irradiation by beams of charged particles.

scholarly journals The General MCSCF Method with Full Symmetry Reduction

1990 ◽  
Vol 43 (5) ◽  
pp. 439 ◽  
Author(s):  
Clemens CJ Roothaan
Keyword(s):  
Quadratic Convergence ◽  
Symmetry Reduction ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Full Symmetry

A general multi-configuration self-consistent field (MCSCF) model is presented. The model permits the determination of wavefunctions for a collection of different physical states, achieves all possible group-theoretical reductions, and exhibits quadratic convergence.

scholarly journals A generalization of the equations of the self-consistent field for two-electron configurations

1937 ◽  
Vol 160 (903) ◽  
pp. 588-604 ◽  
Keyword(s):  
Wave Function ◽  
Differential Equations ◽  
Configuration Interaction ◽  
The Self ◽  
Angular Function ◽  
Radial Functions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
General Method

The most successful general method so far devised for dealing with many- electron atoms is th a t of the self-consistent field (abbreviated in what follows to “ s. c. f.” ). If greater accuracy is required than is obtainable with the method as ordinarily used (either with or without exchange), either the so-called “ configuration interaction ” must be taken into account —usually a very laborious procedure—or else more complicated (varia­tional) methods must be used, which must be designed separately for each particular case, and in which the concept of each electron being assigned to its own “ orbit” is usually abandoned. It would seem desirable, therefore, to have, if possible, some general method which will increase the accuracy of the calculations without taking into account configuration interaction, and which will still allow the conceptual features of the s. c. f. method (i. e. the assignment of “ orbits” ) to be retained. In this paper such a method is developed for the case of two-electron configurations in Russell-Saunders coupling. The method consists in assuming a form for the wave function which is similar to that used in the s. c. f. method, except that the proper spatial symmetry is allowed for (which is not so in the case of the s. c. f. equations without exchange), and further, an adjustable function of Θ, the angle between the radii vectores to the two electrons, is inserted as a multiplying factor. The usual varia­tional method is then applied, and yields differential equations for the two radial functions which are similar to those of the ordinary theory, together with an equation for the angular function.

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