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- Mark E. Casida, Miquel Huix-Rotllant
- Annual review of physical chemistry
- 2012

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s is based on the idea that the complicated N-electron wave function can be replaced with the mathematically simpler 1-electron charge density in electronic structure calculations of the ground stationary state. As such, ordinary DFT cannot treat… (More)

Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-correlation kernel that limits applications to one-hole/one-particle states. To remedy this problem, Maitra et al. [N.T. Maitra, F. Zhang, R.J. Cave, K. Burke, Double excitations… (More)

- Miquel Huix-Rotllant, Bhaarathi Natarajan, Andrei Ipatov, C Muhavini Wawire, Thierry Deutsch, Mark E. Casida
- Physical chemistry chemical physics : PCCP
- 2010

Under the usual assumption of noninteracting v-representability, density-functional theory (DFT) together with time-dependent DFT (TDDFT) provide a formally exact single-reference method suitable for the theoretical description of the electronic excited-states of large molecules, and hence for the description of excited-state potential energy surfaces… (More)

- Alexander Nikiforov, José A. Gámez, Walter Thiel, Miquel Huix-Rotllant, Michael Filatov
- The Journal of chemical physics
- 2014

Quantum-chemical computational methods are benchmarked for their ability to describe conical intersections in a series of organic molecules and models of biological chromophores. Reference results for the geometries, relative energies, and branching planes of conical intersections are obtained using ab initio multireference configuration interaction with… (More)

- Michael Filatov, Miquel Huix-Rotllant
- The Journal of chemical physics
- 2014

Computational investigation of the longest wavelength excitations in a series of cyanines and linear n-acenes is undertaken with the use of standard spin-conserving linear response time-dependent density functional theory (TD-DFT) as well as its spin-flip variant and a ΔSCF method based on the ensemble DFT. The spin-conserving linear response TD-DFT fails… (More)

- Miquel Huix-Rotllant, Michael Filatov, Samer Gozem, Igor Schapiro, Massimo Olivucci, Nicolas Ferré
- Journal of chemical theory and computation
- 2013

In the quest for a cost-effective level of theory able to describe a large portion of the ground and excited potential energy surfaces of large chromophores, promising approaches are rooted in various approximations to the exact density functional theory (DFT). In the present work, we investigate how generalized Kohn-Sham DFT (GKS-DFT), time-dependent DFT… (More)

- Samer Gozem, Federico Melaccio, +9 authors Massimo Olivucci
- Journal of chemical theory and computation
- 2014

We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster,… (More)

- Hiroyuki Tamura, Miquel Huix-Rotllant, Irene Burghardt, Yoann Olivier, David Beljonne
- Physical review letters
- 2015

Singlet excitons in π-stacked molecular crystals can split into two triplet excitons in a process called singlet fission that opens a route to carrier multiplication in photovoltaics. To resolve controversies about the mechanism of singlet fission, we have developed a first principles nonadiabatic quantum dynamical model that reveals the critical role of… (More)

- Miquel Huix-Rotllant, Johanna Brazard, Roberto Improta, Irene Burghardt, Dimitra Markovitsi
- The journal of physical chemistry letters
- 2015

The photoreactive pathways that may lead to DNA damage depend crucially upon the nature of the excited electronic states. The study of alternating guanine-cytosine duplexes by fluorescence spectroscopy and quantum mechanical calculations identifies a novel type of excited states that can be populated following UVB excitation. These states, denoted… (More)

- Miquel Huix-Rotllant, Hiroyuki Tamura, Irene Burghardt
- The journal of physical chemistry letters
- 2015

Quantum-dynamical simulations are used to investigate the interplay of exciton delocalization and vibronically induced internal conversion processes in the elementary charge separation steps at regioregular donor-acceptor heterojunctions. Ultrafast internal conversion leads to efficient deexcitation within the excitonic and charge transfer manifolds, thus… (More)