- Home
- Search Results
- Page 1 of 1
Search for: All records
-
Total Resources5
- Resource Type
-
0000000005000000
- More
- Availability
-
50
- Author / Contributor
- Filter by Author / Creator
-
-
Hsu, Chao-Ping (5)
-
Yang, Weitao (2)
-
Yeh, Shu-Hao (2)
-
Alam, Bushra (1)
-
Albrecht, Benjamin J. (1)
-
Aldossary, Abdulrahman (1)
-
Alguire, Ethan (1)
-
Andersen, Josefine H. (1)
-
Aspuru-Guzik, Alán (1)
-
Athavale, Vishikh (1)
-
Bardeen, Christopher J. (1)
-
Barton, Dennis (1)
-
Begam, Khadiza (1)
-
Behn, Andrew (1)
-
Bell, Alexis T. (1)
-
Bellonzi, Nicole (1)
-
Bernard, Yves A. (1)
-
Berquist, Eric J. (1)
-
Besley, Nicholas A. (1)
-
Bravaya, Ksenia B. (1)
-
- Filter by Editor
-
-
null (1)
-
& Spizer, S. M. (0)
-
& . Spizer, S. (0)
-
& Ahn, J. (0)
-
& Bateiha, S. (0)
-
& Bosch, N. (0)
-
& Brennan K. (0)
-
& Brennan, K. (0)
-
& Chen, B. (0)
-
& Chen, Bodong (0)
-
& Drown, S. (0)
-
& Ferretti, F. (0)
-
& Higgins, A. (0)
-
& J. Peters (0)
-
& Kali, Y. (0)
-
& Ruiz-Arias, P.M. (0)
-
& S. Spitzer (0)
-
& Sahin. I. (0)
-
& Spitzer, S. (0)
-
& Spitzer, S.M. (0)
-
-
Have feedback or suggestions for a way to improve these results?
!
Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher.
Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?
Some links on this page may take you to non-federal websites. Their policies may differ from this site.
-
We reformulate the thermally assisted-occupation density functional theory (TAO-DFT) into the Kohn–Sham single-determinant framework and construct two new post-self-consistent field (post-SCF) static correlation correction schemes, named rTAO and rTAO-1. In contrast to the original TAO-DFT with the density in an ensemble form, in which each orbital density is weighted with a fractional occupation number, the ground-state density is given by a single-determinant wavefunction, a regular Kohn–Sham (KS) density, and total ground state energy is expressed in the normal KS form with a static correlation energy formulated in terms of the KS orbitals. In post-SCF calculations with rTAO functionals, an efficient energy scanning to quantitatively determine θ is also proposed. The rTAOs provide a promising method to simulate systems with strong static correlation as original TAO, but simpler and more efficient. We show that both rTAO and rTAO-1 is capable of reproducing most results from TAO-DFT without the additional functional Eθ used in TAO-DFT. Furthermore, our numerical results support that, without the functional Eθ, both rTAO and rTAO-1 can capture correct static correlation profiles in various systems.more » « less
-
Kuan, Kai-Yuan; Yeh, Shu-Hao; Yang, Weitao; Hsu, Chao-Ping (, The Journal of Physical Chemistry Letters)
-
Chuang, Hsiao-Han; Tantillo, Dean J.; Hsu, Chao-Ping (, Journal of Chemical Theory and Computation)null (Ed.)
-
Jang, Seogjoo J.; Burghardt, Irene; Hsu, Chao-Ping; Bardeen, Christopher J. (, The Journal of Chemical Physics)
-
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageEpifanovsky, Evgeny; Gilbert, Andrew T.; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; White, Alec F.; Coons, Marc P.; Dempwolff, Adrian L.; et al (, The Journal of Chemical Physics)
An official website of the United States government
