Zobrazeno 1 - 10
of 2 106
pro vyhledávání: '"A. Scemama"'
The era of exascale computing presents both exciting opportunities and unique challenges for quantum mechanical simulations. While the transition from petaflops to exascale computing has been marked by a steady increase in computational power, the sh
Externí odkaz:
http://arxiv.org/abs/2409.11881
Autor:
Scemama, Anthony, Savin, Andreas
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to reference data is
Externí odkaz:
http://arxiv.org/abs/2407.09151
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances cannot ye
Externí odkaz:
http://arxiv.org/abs/2407.08576
Autor:
Jiang, Tong, Baumgarten, Moritz K. A., Loos, Pierre-François, Mahajan, Ankit, Scemama, Anthony, Ung, Shu Fay, Zhang, Jinghong, Malone, Fionn D, Lee, Joonho
Publikováno v:
J. Chem. Phys. 161, 162502 (2024)
ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(1): 109-121]. This paper outlines the improved modularity and new capa
Externí odkaz:
http://arxiv.org/abs/2406.16238
We introduce a novel algorithm that leverages stochastic sampling techniques to compute the perturbative triples correction in the coupled-cluster (CC) framework. By combining elements of randomness and determinism, our algorithm achieves a favorable
Externí odkaz:
http://arxiv.org/abs/2405.16962
Autor:
Scemama, Anthony, Savin, Andreas
The expectation value of the Hamiltonian using a model wave function is widely used to estimate the eigenvalues of electronic Hamiltonians. We explore here a modified formula for models based on long-range interaction. It scales differently the singl
Externí odkaz:
http://arxiv.org/abs/2405.12618
Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently exponential. Add
Externí odkaz:
http://arxiv.org/abs/2405.02640
Autor:
Scemama, Anthony, Savin, Andreas
In this article, we explore the construction of Hamiltonians with long-range interactions and their corrections using the short-range behavior of the wave function. A key aspect of our investigation is the examination of the one-particle potential, k
Externí odkaz:
http://arxiv.org/abs/2404.19405
Autor:
Loos, Pierre-François, Damour, Yann, Ammar, Abdallah, Caffarel, Michel, Kossoski, Fábris, Scemama, Anthony
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute the exact
Externí odkaz:
http://arxiv.org/abs/2402.13111
Publikováno v:
J. Chem. Theory Comput. 20, 4129 (2024)
We reexamine $\Delta$CCSD, a state-specific coupled-cluster (CC) with single and double excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau determinants. This methodology is particularly efficient when dealin
Externí odkaz:
http://arxiv.org/abs/2401.05048