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pro vyhledávání: '"Crisostomo, Steven"'
DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as $GW$) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange-correlation of DFT directly
Externí odkaz:
http://arxiv.org/abs/2403.03364
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT and illustr
Externí odkaz:
http://arxiv.org/abs/2307.00187
Autor:
Crisostomo, Steven, Pederson, Ryan, Kozlowski, John, Kalita, Bhupalee, Cancio, Antonio C., Datchev, Kiril, Wasserman, Adam, Song, Suhwan, Burke, Kieron
We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and why progress toward resolving them would help those doing computations
Externí odkaz:
http://arxiv.org/abs/2207.05794
The Hartree-Fock (HF) approximation has been an important tool for quantum-chemical calculations since its earliest appearance in the late 1920s, and remains the starting point of most single-reference methods in use today. Intuition suggests that th
Externí odkaz:
http://arxiv.org/abs/2206.11372
Akademický článek
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Autor:
Crisostomo, Steven1 (AUTHOR) crisosts@uci.edu, Pederson, Ryan1 (AUTHOR), Kozlowski, John2 (AUTHOR), Kalita, Bhupalee2 (AUTHOR), Cancio, Antonio C.3 (AUTHOR) accancio@bsu.edu, Datchev, Kiril4 (AUTHOR) kdatchev@purdue.edu, Wasserman, Adam5,6 (AUTHOR) awasser@purdue.edu, Song, Suhwan2,7 (AUTHOR), Burke, Kieron1,2 (AUTHOR) kieron@uci.edu
Publikováno v:
Letters in Mathematical Physics. Apr2023, Vol. 113 Issue 2, p1-39. 39p.
Autor:
Crisostomo S; Department of Physics and Astronomy, University of California, Irvine, California 92697, USA., Gross EKU; Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel., Burke K; Department of Physics and Astronomy, University of California, Irvine, California 92697, USA.; Department of Chemistry, University of California, Irvine, Irvine, California 92697, USA.
Publikováno v:
Physical review letters [Phys Rev Lett] 2024 Aug 23; Vol. 133 (8), pp. 086401.