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- 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, 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)

Keywords: Time-dependent density-functional theory Exchange-correlation kernel Adiabatic approximation Frequency dependence Many-body perturbation theory Excited states Organic chromophores a b s t r a c t Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a… (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)

- M E Casida, M 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)

- 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)

- 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)

- Mark E Casida, Miquel Huix-Rotllant
- Topics in current chemistry
- 2016

In their famous paper, Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of N interacting electrons, albeit limited at the time by certain troubling representability questions. As no practical exact form of the exchange-correlation (xc) energy functional was known, the xc-functional… (More)

- Miquel Huix-Rotllant, Didier Siri, Nicolas Ferré
- Physical chemistry chemical physics : PCCP
- 2013

Acetophenone has a rich photochemistry, which strongly depends on the absorbing state. For example, the excitation to the lowest singlet excited state (S1) leads to a triplet population with a phosphorescence quantum yield of one, while the excitation to S2 leads to photocleavage reactions. Here, we rationalize the photochemistry of acetophenone after being… (More)

- Alexander Nikiforov, Jose A Gamez, Walter Thiel, Miquel Huix-Rotllant, Michael Filatov
- The Journal of chemical physics
- 2016