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The IMA volumes in mathematics and its applications

Real-Space Density-Matrix Description of Dynamic Correlations in the Optical Response of Many-Electron Systems

V. M. Axt, Shaul Mukamel

Published Jan 1, 1998• 3 citations
Publisher
DOI
10.1007/978-1-4612-1714-5_2

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A time-dependent functional approach is developed for calculating the dynamical optical response and ground-state properties of nonrelativistic fermion systems. The functional (effective action) uses the particle-hole components of the reduced single-electron density matrix as variables and is constructed using the natural orbitals as a reference. It is defined on pairs of trajectories that constitute a Liouville space path in the phase space of the classical analog of the quantum system. A perturbative ``semiclassical'' calculation of the effective Liouville-space action is used to incorporate correlation effects in the linear optical response.
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture strong electronic correlation in large active spaces, it is not suitable for computations of dynamical electron correlation. In this work, we present a new approach to the electronic structure problem of strongly correlated molecules, in which DMRG is responsible for a proper description of the strong correlation, whereas dynamical correlation is computed via the recently developed adiabatic connection (AC) technique which requires only up to two-body active space reduced density matrices. We report the encouraging results of this approach on typical candidates for DMRG computations, namely, n -acenes ( n = 2 → 7), Fe(II)–porphyrin, and the Fe 3 S 4 cluster.