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Density functionals based on the mathematical structure of the strong‐interaction limit of DFT

Authors : Vuckovic, Stefan; Gerolin, Augusto; Daas, Timothy J. ...

Subjects: Chemical Physics (physics.chem-ph); optimal transport theory; Computational Mathematics

Source: Vuckovic, S, Gerolin, A, Daas, T J, Bahmann, H, Friesecke, G & Gori-Giorgi, P 2022, ' Density functionals based on the mathematical structure of the strong-interaction limit of DFT ',

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Meta‐analysis of uniform scaling factors for harmonic frequency calculations

Authors : Juan C. Zapata Trujillo; Laura K. McKemmish

Subjects: Chemical Physics (physics.chem-ph); Mean squared error; Basis (linear algebra)

Source: WIREs Computational Molecular Science. 12

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The CL &Pol polarizable force field for the simulation of ionic liquids and eutectic solvents

Authors : Agilio A. H. Padua; Zheng Gong; Kateryna Goloviznina ...

Subjects: Materials science; 010304 chemical physics; Force field (physics)

Source: WIREs Computational Molecular ScienceWIREs Computational Molecular Science, 2021, ⟨10.1002/wcms.1572⟩

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DFTpy : An efficient and object‐oriented platform for orbital‐free DFT simulations

Authors : Xuecheng Shao; Wenhui Mi; Alessandro Genova

Subjects: Computational complexity theory; Fast Fourier transform; FOS: Physical sciences

Source: WIREs Computational Molecular Science. 11

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Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method

Authors : Shiwei Zhang; Mario Motta

Subjects: Computation; Quantum Monte Carlo; FOS: Physical sciences

Source: WIREs Computational Molecular Science. 8

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BAGEL : Brilliantly Advanced General Electronic‐structure Library

Authors : Toru Shiozaki

Subjects: Chemical Physics (physics.chem-ph); 010304 chemical physics; Computer science

Source: WIREs Computational Molecular Science. 8

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