A reliable method for characterizing quantum operations that is suitable improving and validating their accuracies indispensable realizing a practical computer. Known methods are still not sufficient because they lack reliability or use in the improvement validation steps. Here we propose characterization accuracy step. First, introduce new self-consistent estimator with regularization physical...

We present and implement a self-consistent D$\Gamma$A approach for multi-orbital models ab initio materials calculations. It is applied to the one-band Hubbard model at various interaction strengths with without doping, two-band two largely different bandwidths, SrVO$_3$. The self-energy feedback reduces critical temperatures compared dynamical mean-field theory, even zero temperature in two-di...

The vertical transition energies for butadiene have been calculated using the CIS/6-3 1 1 (2+)G* theoretical model. The observed energies were satisfactorily reproduced. The charge distribution for each of the excited states was calculated so that the change from the ground-state distribution could be examined. The nature of the Rydberg states are discussed. Quantitative information on the degr...

Several theoretical methods are employed to characterize the intramolecular proton transfer in the ground state and in the lowest-lying 3nπ∗ and 3ππ∗ excited states of 1-amino-3-propenal. The geometrical parameters, the relative energy of the two tautomeric forms, the energy barrier for the proton transfer, and the energy difference between the ground and the excited states predicted by the dif...