Zobrazeno 1 - 10
of 394
pro vyhledávání: '"Toulouse, Julien"'
Autor:
Traore, Diata, Adjoua, Olivier, Feniou, César, Lygatsika, Ioanna-Maria, Maday, Yvon, Posenitskiy, Evgeny, Hammernik, Kerstin, Peruzzo, Alberto, Toulouse, Julien, Giner, Emmanuel, Piquemal, Jean-Philip
Quantum computing promises a computational advantage over classical methods in electronic-structure calculations, with expected applications in drug design and materials science. Accessing a quantitative description of chemical systems while minimizi
Externí odkaz:
http://arxiv.org/abs/2405.11567
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the basis-set conve
Externí odkaz:
http://arxiv.org/abs/2402.16378
Autor:
Heßelmann, Andreas, Giner, Emmanuel, Reinhardt, Peter, Knowles, Peter J., Werner, Hans-Joachim, Toulouse, Julien
Publikováno v:
Journal of Computational Chemistry, 2024
This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given basis set b
Externí odkaz:
http://arxiv.org/abs/2309.10390
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional incorporates the sh
Externí odkaz:
http://arxiv.org/abs/2305.17093
Autor:
Audinet, Timothée, Toulouse, Julien
Publikováno v:
The Journal of Chemical Physics, 2023, 158, pp.244108
We consider a one-dimensional effective quantum electrodynamics (QED) model of the relativistic hydrogen-like atom using delta-potential interactions. We discuss the general exact theory and the Hartree-Fock approximation. The present one-dimensional
Externí odkaz:
http://arxiv.org/abs/2305.13787
Autor:
Toulouse, Julien
Publikováno v:
European Physical Journal A, In press, Topical Collection devoted to the legacy of Peter Schuck
We develop semiclassical approximations for calculating photoabsorption cross sections beyond the continuum threshold in quantum many-body systems. These approximations use the fully quantum-mechanical Wigner function of the ground state and semiclas
Externí odkaz:
http://arxiv.org/abs/2304.11874
Autor:
Toulouse, Julien, Schwinn, Karno, Zapata, Felipe, Levitt, Antoine, Cancès, Eric, Luppi, Eleonora
We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme, combining
Externí odkaz:
http://arxiv.org/abs/2211.07179
The VB-QMC method is presented in this chapter. It consists of using in quantum Monte Carlo (QMC) approaches with a wave function expressed as a usually short expansion of classical Valence-Bond (VB) structures supplemented by a Jastrow factor to acc
Externí odkaz:
http://arxiv.org/abs/2207.14715
We propose to compute physical properties by Monte Carlo calculations using conditional expectation values. The latter are obtained on top of the usual Monte Carlo sampling by partitioning the physical space in several subspaces or fragments, and sub
Externí odkaz:
http://arxiv.org/abs/2205.00677
Autor:
Schwinn, Karno, Zapata, Felipe, Levitt, Antoine, Cancès, Eric, Luppi, Eleonora, Toulouse, Julien
We explore the merits of linear-response range-separated time-dependent density-functional theory (TDDFT) for the calculation of photoionization spectra. We consider two variants of range-separated TDDFT, namely the timedependent range-separated hybr
Externí odkaz:
http://arxiv.org/abs/2203.05951