A5031112171- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Quantum, superfluid, helium dynamics
- Machine Learning in Materials Science
- Rare-earth and actinide compounds
- Quantum and electron transport phenomena
- Catalysis and Oxidation Reactions
- Conducting polymers and applications
- Atomic and Molecular Physics
- Organic Light-Emitting Diodes Research
- Cold Atom Physics and Bose-Einstein Condensates
- High-pressure geophysics and materials
- Advanced NMR Techniques and Applications
- Advanced Physical and Chemical Molecular Interactions
- Molecular Junctions and Nanostructures
- Advanced Data Storage Technologies
- Inorganic Fluorides and Related Compounds
Sorbonne Université
2019-2021
Laboratoire de Chimie Théorique
2018-2021
Centre National de la Recherche Scientifique
2019-2021
Quantum chemistry is a discipline which relies heavily on very expensive numerical computations. The scaling of correlated wave function methods lies, in their standard implementation, between O(N5) and O(eN) , where N proportional to the system size. Therefore, performing accurate calculations chemically meaningful systems requires (i) approximations that can lower computational (ii) efficient implementations take advantage modern massively parallel architectures. Package an open-source...
New fluorescent molecular liquids with a tetrazine core have been prepared. These compounds remain liquid at least down to −60 °C and display very low viscosities (28 mPa.s for 1, 58 2). Both in the condensed phase. For intermolecular quenching is observed certain extent, whereas 2 displays similar photophysical properties dilute solution neat film.
We lay out the extension of range-separated density-functional theory to a four-component relativistic framework using Dirac-Coulomb-Breit Hamiltonian in no-pair approximation. This formalism combines wave-function method for long-range part electron-electron interaction with density(-current) functional short-range interaction. construct this exchange local-density approximation based on calculations homogeneous electron gas modified Coulomb-Breit More specifically, we provide Coulomb and...
We develop relativistic short-range exchange energy functionals for four-component range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. show how to improve local-density approximation functional large range-separation parameters by on-top pair density as new variable. also generalized-gradient which further increases accuracy small parameters. Tests on helium, beryllium, neon, and argon isoelectronic series up high nuclear charges that...
Quantum Package is an open-source programming environment for quantum chemistry specially designed wave function methods. Its main goal the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The framework allows programmer to include any arbitrary set determinants in reference space, hence providing greater method- ological freedoms. sCI method implemented based on CIPSI (Configuration Interaction...
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian no-pair approximation. For this, we perform random-phase-approximation calculations of energy homogeneous electron gas with modified electron-electron interaction, study high-density behavior, and fit results parametrized expression. The obtained should eventually useful for electronic-structure...
Quantum Package is an open-source programming environment for quantum chemistry specially designed wave function methods. Its main goal the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The framework allows programmer to include any arbitrary set determinants in reference space, hence providing greater method- ological freedoms. sCI method implemented based on CIPSI (Configuration Interaction...
<div> <p> </p><div> <p>Quantum Package is an open-source programming environment for quantum chemistry specially designed wave function methods. Its main goal the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The framework allows programmer to include any arbitrary set determinants in reference space, hence providing greater method- ological freedoms. sCI method...
Quantum Package is an open-source programming environment for quantum chemistry specially designed wave function methods. Its main goal the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The framework allows programmer to include any arbitrary set determinants in reference space, hence providing greater method- ological freedoms. sCI method implemented based on CIPSI (Configuration Interaction...