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 …
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 …
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” …
[BOOK][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 …
Time-dependent density functional theory
▪ 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 …
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 …
Significant improvement of dye‐sensitized solar cell performance by small structural modification in π‐conjugated donor–acceptor dyes
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 …
[BOOK][B] Theory of itinerant electron magnetism
J Kübler - 2021 - books.google.com
This book, in the broadest sense, is an application of quantum mechanics and statistical
mechanics to the field of magnetism. Under certain well described conditions, an immensely …
mechanics to the field of magnetism. Under certain well described conditions, an immensely …