Jaime Keller (Universidad Nacional Autónoma de México, Mexico)

Quadratic forms in the calculation of time dependent electronic structures

The calculation of the time dependent (TD) electronic structure requires the study of the wave function Y(t). We use an approach Keller and Weinberger 2007) which considers the electronic density as a quadratic form r = iri=|Y|2 with the corresponding linear form Y = iyi . In the study of N-identical-fermion systems we have the additional feature that Y is a function of the 3N configuration space coordinates and r is defined in 3-D real space. For many-electron systems the wave function and the Hamiltonian are to be expressed in terms of the configuration space (CS), a replica of real space for each electron. Here we present the time dependent geometric formulation of the CS, of the wave function, of the density, and of the Hamiltonian to compute the electronic structure of the system. Then, using the new geometric notation and the indistinguishability and equivalence of the electrons, we obtain an alternative computational method for the TD state of the system. For the general TD formulation the additional energy-momentum eV(x,t)+(e/c)A(x,t) will have a space (and time) symmetry different from the starting potential. The original states, classified according to the original potentials symmetry, will evolve into combinations induced by the total potential new symmetry. The equation of motion for Y(t) is given.

J. Keller and P. Weinberger The use of quadratic forms in the calculation of ground state electronic structures, Journal of Mathematical Physics, 47 (8) 2006.

Joint work with Peter Weinberger.