Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
Defects at transition metal (TM) and rare earth (RE) oxide surfaces, neutral oxygen
vacancies in particular, play a major role in a variety of technological applications. This is the …
vacancies in particular, play a major role in a variety of technological applications. This is the …
Orbital-dependent density functionals: Theory and applications
This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …
currently considered one of the most promising avenues in modern density-functional …
Computational thermochemistry: scale factor databases and scale factors for vibrational frequencies obtained from electronic model chemistries
Optimized scale factors for calculating vibrational harmonic and fundamental frequencies
and zero-point energies have been determined for 145 electronic model chemistries …
and zero-point energies have been determined for 145 electronic model chemistries …
[HTML][HTML] Perspective: Fundamental aspects of time-dependent density functional theory
NT Maitra - The Journal of Chemical Physics, 2016 - pubs.aip.org
In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …
functional theory has had a tremendous impact on calculations of electronic spectra and …
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
Contemporary theories of defects and impurities in semiconductors rely to a large extent on
supercell calculations within density-functional theory using the approximate local-density …
supercell calculations within density-functional theory using the approximate local-density …
[图书][B] Relativistic quantum theory of atoms and molecules: theory and computation
IP Grant - 2007 - Springer
B Supplementary mathematics Page 1 B Supplementary mathematics B.1 Linear operators on
Hilbert space General references [1], [2], [3], [4] B.1.1 Hilbert spaces This appendix summarizes …
Hilbert space General references [1], [2], [3], [4] B.1.1 Hilbert spaces This appendix summarizes …
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
We present the case for the nonempirical construction of density functional approximations
for the exchange-correlation energy by the traditional method of “constraint satisfaction” …
for the exchange-correlation energy by the traditional method of “constraint satisfaction” …
Time-dependent density functional theory
MAL Marques, EKU Gross - Annu. Rev. Phys. Chem., 2004 - annualreviews.org
▪ Abstract Time-dependent density functional theory (TDDFT) can be viewed as an exact
reformulation of time-dependent quantum mechanics, where the fundamental variable is no …
reformulation of time-dependent quantum mechanics, where the fundamental variable is no …
Significant improvement of dye‐sensitized solar cell performance by small structural modification in π‐conjugated donor–acceptor dyes
S Haid, M Marszalek, A Mishra… - Advanced Functional …, 2012 - Wiley Online Library
Two donor‐π‐acceptor (D‐π‐A) dyes are synthesized for application in dye‐sensitized solar
cells (DSSC). These D‐π‐A sensitizers use triphenylamine as donor, oligothiophene as both …
cells (DSSC). These D‐π‐A sensitizers use triphenylamine as donor, oligothiophene as both …
Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: reduction mechanisms of ethylene carbonate
Reductive decomposition mechanisms for ethylene carbonate (EC) molecule in electrolyte
solutions for lithium-ion batteries are comprehensively investigated using density functional …
solutions for lithium-ion batteries are comprehensively investigated using density functional …