Incorporation of density scaling constraint in density functional design via contrastive representation learning

Autor: Gong, Weiyi, Sun, Tao, Bai, Hexin, Chowdhury, Shah Tanvir ur Rahman, Chu, Peng, Aryal, Anoj, Yu, Jie, Ling, Haibin, Perdew, John P., Yan, Qimin

In a data-driven paradigm, machine learning (ML) is the central component for developing accurate and universal exchange-correlation (XC) functionals in density functional theory (DFT). It is well known that XC functionals must satisfy several exact

Externí odkaz: http://arxiv.org/abs/2205.15071

Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

Autor: Kaplan, Aaron D., Santra, Biswajit, Bhattarai, Puskar, Wagle, Kamal, Chowdhury, Shah Tanvir ur Rahman, Bhetwal, Pradeep, Yu, Jie, Tang, Hong, Burke, Kieron, Levy, Mel, Perdew, John P.

Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of approximations i

Externí odkaz: http://arxiv.org/abs/2007.01917

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Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory.

Autor: Kaplan AD; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA., Santra B; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA., Bhattarai P; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA., Wagle K; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA., Chowdhury STUR; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA., Bhetwal P; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA., Yu J; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA., Tang H; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA., Burke K; Departments of Chemistry and Physics, University of California, Irvine, California 92697, USA., Levy M; Department of Chemistry and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA., Perdew JP; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 Aug 21; Vol. 153 (7), pp. 074114.