Cancès É - Search Results

1

Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom.

Toulouse J, Schwinn K, Zapata F, Levitt A, Cancès É, Luppi E. Toulouse J, et al. Among authors: cances e. J Chem Phys. 2022 Dec 28;157(24):244104. doi: 10.1063/5.0134645. J Chem Phys. 2022. PMID: 36586976

2

The electronic ground-state energy problem: a new reduced density matrix approach.

Cancès E, Stoltz G, Lewin M. Cancès E, et al. J Chem Phys. 2006 Aug 14;125(6):64101. doi: 10.1063/1.2222358. J Chem Phys. 2006. PMID: 16942267

3

Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations.

Cancès E, Pernal K. Cancès E, et al. J Chem Phys. 2008 Apr 7;128(13):134108. doi: 10.1063/1.2888550. J Chem Phys. 2008. PMID: 18397054

4

Domain decomposition for implicit solvation models.

Cancès E, Maday Y, Stamm B. Cancès E, et al. J Chem Phys. 2013 Aug 7;139(5):054111. doi: 10.1063/1.4816767. J Chem Phys. 2013. PMID: 23927247

5

A new discretization for the polarizable continuum model within the domain decomposition paradigm.

Stamm B, Cancès E, Lipparini F, Maday Y. Stamm B, et al. Among authors: cances e. J Chem Phys. 2016 Feb 7;144(5):054101. doi: 10.1063/1.4940136. J Chem Phys. 2016. PMID: 26851902

6

Insights into the π - π interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers.

Benda R, Zucchi G, Cancès E, Lebental B. Benda R, et al. Among authors: cances e. J Chem Phys. 2020 Feb 14;152(6):064708. doi: 10.1063/1.5133634. J Chem Phys. 2020. PMID: 32061220

7

A posteriori error estimation for the non-self-consistent Kohn-Sham equations.

Herbst MF , Levitt A , Cancès E . Herbst MF , et al. Among authors: cances e. Faraday Discuss. 2020 Dec 4;224(0):227-246. doi: 10.1039/d0fd00048e. Faraday Discuss. 2020. PMID: 32926053

8

Multi-center decomposition of molecular densities: A mathematical perspective.

Benda R, Cancès E, Ehrlacher V, Stamm B. Benda R, et al. Among authors: cances e. J Chem Phys. 2022 Apr 28;156(16):164107. doi: 10.1063/5.0076630. J Chem Phys. 2022. PMID: 35490018

9

Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom.

Schwinn K, Zapata F, Levitt A, Cancès É, Luppi E, Toulouse J. Schwinn K, et al. Among authors: cances e. J Chem Phys. 2022 Jun 14;156(22):224106. doi: 10.1063/5.0091073. J Chem Phys. 2022. PMID: 35705410

10

High-order averaging schemes with error bounds for thermodynamical properties calculations by molecular dynamics simulations.

Cancès E, Castella F, Chartier P, Faou E, Le Bris C, Legoll F, Turinici G. Cancès E, et al. J Chem Phys. 2004 Dec 1;121(21):10346-55. doi: 10.1063/1.1794611. J Chem Phys. 2004. PMID: 15549912

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