Zobrazeno 1 - 10
of 1 445
pro vyhledávání: '"Levine, Daniel S"'
Autor:
Sokolov, Igor O., Both, Gert-Jan, Bochevarov, Art D., Dub, Pavel A., Levine, Daniel S., Brown, Christopher T., Acheche, Shaheen, Barkoutsos, Panagiotis Kl., Elfving, Vincent E.
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that neural netw
Externí odkaz:
http://arxiv.org/abs/2404.14258
Autor:
Levine, Daniel S
Healing the Reason-Emotion Split draws on research from experimental psychology and neuroscience to dispel the myth that reason should be heralded above emotion. Arguing that reason and emotion mutually benefit our decision-making abilities, the book
Externí odkaz:
https://library.oapen.org/handle/20.500.12657/90203
Autor:
Cao, Yixiang, Balduf, Ty, Beachy, Michael D., Bennett, M. Chandler, Bochevarov, Art D., Chien, Alan, Dub, Pavel A., Dyall, Kenneth G., Furness, James W., Halls, Mathew D., Hughes, Thomas F., Jacobson, Leif D., Kwak, H. Shaun, Levine, Daniel S., Mainz, Daniel T., Moore III, Kevin B., Svensson, Mats, Videla, Pablo E., Watson, Mark A., Friesner, Richard A.
Publikováno v:
Journal of Chemical Physics; 8/7/2024, Vol. 161 Issue 5, p1-37, 37p
Autor:
Eriksen, Janus J., Anderson, Tyler A., Deustua, J. Emiliano, Ghanem, Khaldoon, Hait, Diptarka, Hoffmann, Mark R., Lee, Seunghoon, Levine, Daniel S., Magoulas, Ilias, Shen, Jun, Tubman, Norman M., Whaley, K. Birgitta, Xu, Enhua, Yao, Yuan, Zhang, Ning, Alavi, Ali, Chan, Garnet Kin-Lic, Head-Gordon, Martin, Liu, Wenjian, Piecuch, Piotr, Sharma, Sandeep, Ten-no, Seiichiro L., Umrigar, C. J., Gauss, Jürgen
Publikováno v:
J. Phys. Chem. Lett., 11, 8922 (2020)
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$\zeta$ quality. As a bro
Externí odkaz:
http://arxiv.org/abs/2008.02678
Autor:
Levine, Daniel S., Hait, Diptarka, Tubman, Norm M., Lehtola, Susi, Whaley, K. Birgitta, Head-Gordon, Martin
Publikováno v:
J. Chem. Theory Comput. 16, 2340 (2020)
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals due to ex
Externí odkaz:
http://arxiv.org/abs/1912.08379
Autor:
Tubman, Norm M., Mejuto-Zaera, Carlos, Epstein, Jeffrey M., Hait, Diptarka, Levine, Daniel S., Huggins, William, Jiang, Zhang, McClean, Jarrod R., Babbush, Ryan, Head-Gordon, Martin, Whaley, K. Birgitta
Despite significant work on resource estimation for quantum simulation of electronic systems, the challenge of preparing states with sufficient ground state support has so far been largely neglected. In this work we investigate this issue in several
Externí odkaz:
http://arxiv.org/abs/1809.05523
The interplay between advances in stochastic and deterministic algorithms has recently led to development of interesting new selected configuration interaction (SCI) methods for solving the many body Schr\"{o}dinger equation. The performance of these
Externí odkaz:
http://arxiv.org/abs/1808.02049
Autor:
Tubman, Norm M., Freeman, C. Daniel, Levine, Daniel S., Hait, Diptarka, Head-Gordon, Martin, Whaley, K. Birgitta
Publikováno v:
J. Chem. Theory Comput. 2020, 16, 4, 2139-2159
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an increasingly pow
Externí odkaz:
http://arxiv.org/abs/1807.00821