Efficient Semi-Numerical Implementation of Relativistic Exact Exchange
within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres
Method
Posted on 2019-08-23 - 15:04
We
present an efficient implementation of relativistic exact exchange
within the infinite-order two-component method (IOTC) by employing
a state-of-the-art seminumerical integration technique. For accurate
consideration of the picture change, inherent to two-component methods,
we propose a new scheme based on a relativistic or picture-change
transformation of the density matrix, which provides a simple and
efficient formulation of relativistically transformed quantities such
as the electron density or exact exchange and thus avoids expensive
integral transformations. We show that the new scheme does not introduce
additional numerical or theoretical errors beyond the approximations
of the IOTC method. For the efficient implementation of exact-exchange
integrals, we build upon a modified version of the chain-of-spheres
exact-exchange (COSX) method. In addition to the conventional overlap
and density matrix screening by S- and P-junctions, respectively,
we introduce a new simple screening technique in the sense of the
original COSX method by additionally considering the asymptotic decay
of the integrals over the Coulomb operator within the new F-junctions.
Together with the picture-change transformation of the density matrix,
this modified COSX method is shown to provide superior efficiency
for the calculation of relativistic exact exchange compared to a conventional
analytical direct self-consistent-field implementation of exact exchange.
CITE THIS COLLECTION
DataCite
3 Biotech
3D Printing in Medicine
3D Research
3D-Printed Materials and Systems
4OR
AAPG Bulletin
AAPS Open
AAPS PharmSciTech
Abhandlungen aus dem Mathematischen Seminar der Universität Hamburg
ABI Technik (German)
Academic Medicine
Academic Pediatrics
Academic Psychiatry
Academic Questions
Academy of Management Discoveries
Academy of Management Journal
Academy of Management Learning and Education
Academy of Management Perspectives
Academy of Management Proceedings
Academy of Management Review
Maier, Toni M.; Ikabata, Yasuhiro; Nakai, Hiromi (2019). Efficient Semi-Numerical Implementation of Relativistic Exact Exchange
within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres
Method. ACS Publications. Collection. https://doi.org/10.1021/acs.jctc.9b00228
or
Select your citation style and then place your mouse over the citation text to select it.