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Electronic structure aspects of singlet fission process are discussed. Correlated adiabatic wave functions of the bright singlet and dark multiexciton states of tetracene and pentacene dimers are analyzed in terms of their character (excitonic, charge-resonance, multiexciton). At short interfragment separation (3.5−4 Å), both multiexcitonic and singly… (More)

- Anatoliy V. Luzanov, Oleg V Prezhdo
- The Journal of chemical physics
- 2011

Conventional natural and Brueckner orbitals (BOs) are rather frequently used for improving active orbital spaces in various configuration interaction (CI) approaches. However, the natural and Brueckner single-determinant models per se fail to give an adequate picture of highly correlated and quasidegenerate states such as open-shell singlet and dissociative… (More)

- Spiridoula Matsika, Xintian Feng, Anatoliy V. Luzanov, Anna I. Krylov
- The journal of physical chemistry. A
- 2014

The utility of the norms of one-particle density matrices, ∥γ∥, for understanding the trends in electronic properties is discussed. Using several model systems that are relevant in the context of singlet fission (butadiene, octatetraene, and ethylene dimer), the dependence of interstate properties (such as transition dipole moments and nonadiabatic… (More)

- Anatoliy V. Luzanov, Oleg V Prezhdo
- The Journal of chemical physics
- 2006

A detailed study of hole-particle distributions in many-electron molecular systems is presented, based on a representation of the high-order density matrices obtained by an operator technique reminiscent of Bogolyubov's quantum statistical operator theory. A rigorous definition of density matrices of arbitrary order is given for a composite system of holes… (More)

- Anatoliy V. Luzanov, Felix Plasser, Anita Das, Hans Lischka
- The Journal of chemical physics
- 2017

We present a verification and significant algorithmic improvement of the quasi-correlation tight-binding (QCTB) scheme (a Hückel-Hubbard-type model mimicking electron correlation) for describing effectively unpaired electrons in the spirit of Head-Gordon's approach [M. Head-Gordon, Chem. Phys. Lett. 380, 488 (2003)]. For comparison purposes, results based… (More)

- Anatoliy V. Luzanov, David Casanova, Xintian Feng, Anna I. Krylov
- The Journal of chemical physics
- 2015

We extend excited-state structural analysis to quantify the charge-resonance and multi-exciton character in wave functions of weakly interacting chromophores such as molecular dimers. The approach employs charge and spin cumulants which describe inter-fragment electronic correlations in molecular complexes. We introduce indexes corresponding to the weights… (More)

A novel procedure for deriving multicenter bond indices on the basis of irreducible spinless charge density matrices that are naturally introduced as in the Ursell–Mayer theory is presented. Unlike earlier schemes using central moments of the charge operator, the procedure presented here leads to a proper definition of multicenter bond indices for an… (More)

- Anatoliy V. Luzanov
- The Journal of chemical physics
- 2008

The Wigner function for the pure quantum states is used as an integral kernel of the non-Hermitian operator K, to which the standard singular value decomposition (SVD) is applied. It provides a set of the squared singular values treated as probabilities of the individual phase-space processes, the latter being described by eigenfunctions of KK(+) (for… (More)

- Anatoliy V. Luzanov, Oleg V Prezhdo
- The Journal of chemical physics
- 2006

The hole-particle analysis introduced in the paper [J. Chem. Phys. 124, 224109 (2006)] is fully described and extended for coupled-cluster models of practical importance. Based on operator renormalization of the conventional amplitudes t(ai) and t(ab,ij), we present a simplified method for estimating the hole-particle density matrices for coupled-cluster… (More)

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