Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Maria Hellgren"'
Publikováno v:
Physical Review Research, Vol 4, Iss 4, p L042009 (2022)
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and correlation
Externí odkaz:
https://doaj.org/article/a75fc7cea36d440b857c4f679a424839
Publikováno v:
Children, Vol 9, Iss 1, p 16 (2021)
One major task in the neonatal intensive care unit (NICU) involves ensuring adequate nutrition and supporting the provision of human milk. The aim of this study was to explore nurses’ experiences of the oral feeding process in the NICU when the inf
Externí odkaz:
https://doaj.org/article/0bafe2cb6d7543ed9a29adbb6dc1e6c5
Autor:
Maria Hellgren, Lucas Baguet
Publikováno v:
Physical Review Research, Vol 3, Iss 3, p 033263 (2021)
We determine the correlation energy of BN, SiO_{2}, and ice polymorphs employing a recently developed random phase approximation with exchange (RPAx) approach. The RPAx provides larger and more accurate polarizabilities as compared to the random phas
Externí odkaz:
https://doaj.org/article/26101d7cf682469e8377495d54e3758a
Autor:
Maria Hellgren, Lucas Baguet
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, 2023, 158 (18), pp.187107. ⟨10.1063/5.0146423⟩
Journal of Chemical Physics, 2023, 158 (18), pp.187107. ⟨10.1063/5.0146423⟩
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is performed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d623fa77c54e0c8307307b36d10e7eb4
https://hal.science/hal-04095368
https://hal.science/hal-04095368
Publikováno v:
Children, Vol 9, Iss 16, p 16 (2022)
Children
Children
One major task in the neonatal intensive care unit (NICU) involves ensuring adequate nutrition and supporting the provision of human milk. The aim of this study was to explore nurses’ experiences of the oral feeding process in the NICU when the inf
Publikováno v:
Children; Volume 9; Issue 1; Pages: 16
One major task in the neonatal intensive care unit (NICU) involves ensuring adequate nutrition and supporting the provision of human milk. The aim of this study was to explore nurses’ experiences of the oral feeding process in the NICU when the inf
Publikováno v:
Physical Review B. 103
In a previous work, it was shown that the inclusion of exact exchange is essential for a first-principles description of both the electronic and the vibrational properties of $\mathrm{Ti}{\mathrm{Se}}_{2}$, M. Hellgren et al. [Phys. Rev. Lett. 119, 1
Autor:
Tim Gould, Maria Hellgren
We study static correlation and delocalisation errors and show that even methods with good energies can yield significant delocalization errors that affect the density, leading to large errors in predicting e.g. dipole moments. We illustrate this poi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::124c3d69f4b646c241b39290d110a81f
https://doi.org/10.26434/chemrxiv.8141912.v2
https://doi.org/10.26434/chemrxiv.8141912.v2
Autor:
Maria Hellgren, Michele Casula, Henri Hay, G. Ferlat, François-Xavier Coudert, Francesco Mauri
Publikováno v:
Physical Review Materials. 3
The cohesive energies and structural properties of recently predicted, and never synthesized, ${\mathrm{B}}_{2}{\mathrm{O}}_{3}$ polymorphs are investigated from first principles using density functional theory and high-accuracy many-body methods, na
Publikováno v:
Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2018, 98 (4), pp.045117. ⟨10.1103/PhysRevB.98.045117⟩
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2018, 98 (4), pp.045117. ⟨10.1103/PhysRevB.98.045117⟩
Physical Review B 98 (2018). doi:10.1103/PhysRevB.98.045117
info:cnr-pdr/source/autori:Hellgren M.; Colonna N.; De Gironcoli S./titolo:Beyond the random phase approximation with a local exchange vertex/doi:10.1103%2FPhysRevB.98.045117/rivista:Physical Review B/anno:2018/pagina_da:/pagina_a:/intervallo_pagine:/volume:98
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2018, 98 (4), pp.045117. ⟨10.1103/PhysRevB.98.045117⟩
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2018, 98 (4), pp.045117. ⟨10.1103/PhysRevB.98.045117⟩
Physical Review B 98 (2018). doi:10.1103/PhysRevB.98.045117
info:cnr-pdr/source/autori:Hellgren M.; Colonna N.; De Gironcoli S./titolo:Beyond the random phase approximation with a local exchange vertex/doi:10.1103%2FPhysRevB.98.045117/rivista:Physical Review B/anno:2018/pagina_da:/pagina_a:/intervallo_pagine:/volume:98
With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density functiona
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92bc0282f152bbbb91b50b83260083d3
https://hal.science/hal-01936969/document
https://hal.science/hal-01936969/document