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
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 …
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 …
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 …
First-principles calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
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 …