The nature of excess electrons in anatase and rutile from hybrid DFT and RPA

Direct View at Excess Electrons inTiO2Rutile and Anatase

(2014) Martin Setvin et al.   PHYSICAL REVIEW LETTERS

Probing electrons in TiO2 polaronic trap states by IR-absorption: Evidence for the existence of hydrogenic states

(2014) Hikmet Sezen et al.   Scientific Reports

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme

(2013) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Dual behavior of excess electrons in rutile TiO2

(2013) A. Janotti et al.   Physica Status Solidi-Rapid Research Letters

Intrinsic small polarons in rutile TiO2

(2013) Shan Yang et al.   PHYSICAL REVIEW B

Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding

(2013) Thomas Olsen et al.   PHYSICAL REVIEW B

Tunable Polaronic Conduction in AnataseTiO2

(2013) S. Moser et al.   PHYSICAL REVIEW LETTERS

Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

(2012) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Benchmarking the Starting Points of the GW Approximation for Molecules

(2012) Fabien Bruneval et al.   Journal of Chemical Theory and Computation

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

Assessment of correlation energies based on the random-phase approximation

(2012) Joachim Paier et al.   NEW JOURNAL OF PHYSICS

Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO2

(2012) Peter Deák et al.   PHYSICAL REVIEW B

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

On the Nature of Reduced States in Titanium Dioxide As Monitored by Electron Paramagnetic Resonance. I: The Anatase Case

(2011) Stefano Livraghi et al.   Journal of Physical Chemistry C

Bulk and Surface Polarons in Photoexcited Anatase TiO2

(2011) Cristiana Di Valentin et al.   Journal of Physical Chemistry Letters

Random-phase approximation correlation methods for molecules and solids

(2011) A. Heßelmann et al.   MOLECULAR PHYSICS

A hybrid density functional study on the electron and hole trap states in anatase titanium dioxide

(2011) Takenori Yamamoto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polaronic effects in TiO2calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping

(2011) Peter Deák et al.   PHYSICAL REVIEW B

Dye-Sensitized Solar Cells

(2010) Anders Hagfeldt et al.   CHEMICAL REVIEWS

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

(2010) Joachim Paier et al.   PHYSICAL REVIEW B

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

(2009) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Reduced and n-Type Doped TiO2: Nature of Ti3+ Species

(2009) Cristiana Di Valentin et al.   Journal of Physical Chemistry C

Polaronic trapping of electrons and holes by native defects in anataseTiO2

(2009) Benjamin J. Morgan et al.   PHYSICAL REVIEW B

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach

(2008) Gustavo E. Scuseria et al.   JOURNAL OF CHEMICAL PHYSICS

Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations

(2008) Emanuele Finazzi et al.   JOURNAL OF CHEMICAL PHYSICS