scholarly journals Variational-splitting time integration of the multi-configuration time-dependent Hartree-Fock equations in electron dynamics

2010 ◽  
Vol 31 (2) ◽  
pp. 379-395 ◽  
Author(s):  
O. Koch ◽  
C. Lubich
Keyword(s):  
Time Integration ◽  
Time Dependent ◽  
Electron Dynamics ◽  
Hartree Fock ◽  
Splitting Time

EFFECT OF ELECTRON CORRELATION ON THE TWO-PARTICLE DYNAMICS OF A HELIUM ATOM IN A STRONG LASER PULSE

2002 ◽  
Vol 16 (03) ◽  
pp. 415-452 ◽  
Author(s):  
NILS ERIK DAHLEN
Keyword(s):  
Laser Pulse ◽  
Helium Atom ◽  
Electron Correlation ◽  
Density Functional ◽  
Femtosecond Laser Pulses ◽  
Time Dependent ◽  
Electron Dynamics ◽  
Dimensional Model ◽  
One Dimensional ◽  
Hartree Fock

This review discusses the complicated two-electron dynamics of a helium atom in an intense, short laser pulse. A helium gas in femtosecond laser pulses at long wave lengths (λ~700 nm) and high intensities (I~1015 W /cm2) produces surprisingly high numbers of He2+ ions. These laser fields cause large and fast electron oscillations, which makes a solution of the time-dependent Schrödinger equation numerically demanding. The system can be studied using a one-dimensional model atom, which has many of the same properties as the He atom. Using the one-dimensional model, the importance of including electron correlation in a simplified description of the two-electron dynamics is demonstrated. It is shown that electron correlation becomes much less important if the laser field has a short wave length, in which case the electron oscillations are smaller and slower. The problem of including electron correlation in the calculations is discussed in terms of approaches such as time-dependent Hartree–Fock, time-dependent density functional theory and time-dependent extended Hartree–Fock. Some of the commonly used semi-classical models for describing the double-ionization process are presented.

Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method

2010 ◽  
Vol 224 (3-4) ◽  
pp. 569-581 ◽  
Author(s):  
Mathias Nest ◽  
Tillmann Klamroth ◽  
Peter Saalfrank
Keyword(s):  
Ab Initio ◽  
Time Dependent ◽  
Electron Dynamics ◽  
Hartree Fock

scholarly journals Integrating Semilinear Wave Problems with Time-Dependent Boundary Values Using Arbitrarily High-Order Splitting Methods

Mathematics ◽  
2021 ◽  
Vol 9 (10) ◽  
pp. 1113
Author(s):  
Isaías Alonso-Mallo ◽  
Ana M. Portillo
Keyword(s):  
Numerical Experiments ◽  
Splitting Method ◽  
Method Of Lines ◽  
Time Integration ◽  
Initial Boundary ◽  
Initial Boundary Value Problem ◽  
High Order ◽  
Time Dependent ◽  
Boundary Values ◽  
Lipschitz Continuous

The initial boundary-value problem associated to a semilinear wave equation with time-dependent boundary values was approximated by using the method of lines. Time integration is achieved by means of an explicit time method obtained from an arbitrarily high-order splitting scheme. We propose a technique to incorporate the boundary values that is more accurate than the one obtained in the standard way, which is clearly seen in the numerical experiments. We prove the consistency and convergence, with the same order of the splitting method, of the full discretization carried out with this technique. Although we performed mathematical analysis under the hypothesis that the source term was Lipschitz-continuous, numerical experiments show that this technique works in more general cases.

scholarly journals Theoretical and experimental comparative studies of nonlinear optical properties for selected melaminium compounds

2010 ◽  
Vol 8 (6) ◽  
pp. 1192-1202 ◽  
Author(s):  
Marek Drozd ◽  
Mariusz Marchewka
Keyword(s):  
Optical Properties ◽  
Acetic Acid ◽  
Nonlinear Optical ◽  
Time Dependent ◽  
X Ray ◽  
Hartree Fock ◽  
Optical Applications ◽  
Experimental Values ◽  
Nonlinear Optical Applications ◽  
Theoretical Results

AbstractThe bis(melaminium) sulphate dihydrate, 2,4,6-triamine-1,3,5-triazin-1,3-ium tartrate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium hydrogenphthalate, 2,4,6-triamine-1,3,5-triazin-1-ium acetate acetic acid solvate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium bis(selenate) trihydrate, melaminium diperchlorate hydrate, melaminium bis(trichloroacetate) monohydrate and melaminium bis(4-hydroxybenzenesulphonate) dihydrate were discovered recently as perspective materials for nonlinear optical applications. On the basis of X-ray structures for eight melaminium compounds the time dependent Hartree Fock (TDHF) method was used for calculation of the polarizability, and first and second hyperpolarizability. Detailed directional studies of calculated hyperpolarizability for all investigated melaminium compounds are shown. The theoretical results are compared with experimental values of β.

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