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- 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)

- 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)

- 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, 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)

- 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)

- 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)

- 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

- Miquel Huix-Rotllant, Nicolas Ferré
- The Journal of chemical physics
- 2014

Even though time-dependent density-functional theory (TDDFT) works generally well for describing excited states energies and properties in the Franck-Condon region, it can dramatically fail in predicting photochemistry, notably when electronic state crossings occur. Here, we assess the ability of TDDFT to describe the photochemistry of an important class of… (More)