Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Simulating quantum mechanics is known to be a difficult computational problem, especially
when dealing with large systems. However, this difficulty may be overcome by using some …

The challenge posed by the many-body problem in quantum physics originates from the
difficulty of describing the nontrivial correlations encoded in the exponential complexity of …

With recent advances in electronic structure methods, first-principles calculations of
electronic response properties, such as linear and nonlinear polarizabilities, have become …

'The field has expanded in so many directions, in connection with the increase in accessible
energy, angular momentum, and nuclear species, and the new phenomena, which have …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

A comprehensive overview of the equation of motion coupled‐cluster (EOM‐CC) method
and its application to molecular systems is presented. By exploiting the biorthogonal nature …

Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …

An MCSCF procedure is described which is based on the direct minimization of an
approximate energy expression which is periodic and correct to second order in the …

Predicting molecular properties (eg, atomization energy) is an essential issue in quantum
chemistry, which could speed up much research progress, such as drug designing and …