The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …
rapidly gaining importance for the study of the optical properties of molecular organic …
Dielectric screening meets optimally tuned density functionals
A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
Many-body perturbation theory calculations using the yambo code
D Sangalli, A Ferretti, H Miranda… - Journal of Physics …, 2019 - iopscience.iop.org
Abstract yambo is an open source project aimed at studying excited state properties of
condensed matter systems from first principles using many-body methods. As input, yambo …
condensed matter systems from first principles using many-body methods. As input, yambo …
Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals
Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …
modeling of molecules and solids. We present here a particularly efficient common …
0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
The 0–0 energies of 80 medium and large molecules have been computed with a large
panel of theoretical formalisms. We have used an approach computationally tractable for …
panel of theoretical formalisms. We have used an approach computationally tractable for …
A Photocatalyst–Enzyme Coupled Artificial Photosynthesis System for Solar Energy in Production of Formic Acid from CO2
RK Yadav, JO Baeg, GH Oh, NJ Park… - Journal of the …, 2012 - ACS Publications
The photocatalyst–enzyme coupled system for artificial photosynthesis process is one of the
most promising methods of solar energy conversion for the synthesis of organic chemicals or …
most promising methods of solar energy conversion for the synthesis of organic chemicals or …
First-principles calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
X Blase, C Attaccalite, V Olevano - Physical Review B—Condensed Matter and …, 2011 - APS
We evaluate the performances of ab initio GW calculations for the ionization energies and
highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of 13 gas …
highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of 13 gas …
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
The fundamental and optical gaps of relevant molecular systems are of primary importance
for organic-based photovoltaics. Unfortunately, whereas optical gaps are accessible with …
for organic-based photovoltaics. Unfortunately, whereas optical gaps are accessible with …
Dispersion interactions with density-functional theory: Benchmarking semiempirical and interatomic pairwise corrected density functionals
We present a comparative assessment of the accuracy of two different approaches for
evaluating dispersion interactions: interatomic pairwise corrections and semiempirical meta …
evaluating dispersion interactions: interatomic pairwise corrections and semiempirical meta …