The localization spread and polarizability of rings and periodic chains

Autor: Celestino Angeli, Gian Luigi Bendazzoli, Stefano Evangelisti, J. Arjan Berger

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2021, 155 (12), pp.124107. ⟨10.1063/5.0056226⟩

The localization spread gives a criterion to decide between metallic and insulating behavior of a material. It is defined as the second moment cumulant of the many-body position operator, divided by the number of electrons. Different operators are us

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7e2935cf9782be3b791bef78e068b0f
https://pubmed.ncbi.nlm.nih.gov/34598588

Clifford Boundary Conditions for Periodic Systems: the Madelung Constant of Cubic Crystals in 1, 2 and 3 Dimensions

Autor: J. Arjan Berger, Véronique Brumas, Nicolas Tavernier, Stefano Evangelisti, Gian Luigi Bendazzoli

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140, pp.106. ⟨10.1007/s00214-021-02805-1⟩
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2021, 140, pp.106. ⟨10.1007/s00214-021-02805-1⟩

In this work we demonstrate the robustness of a real-space approach for the treatment of infinite systems described with periodic boundary conditions that we have recently proposed (Tavernier et al in J Phys Chem Lett 17:7090, 2000). In our approach

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fad41f78533d72bd757fce60310f52c3
http://arxiv.org/abs/2107.04686

Clifford Boundary Conditions: A Simple Direct-Sum Evaluation of Madelung Constants

Autor: Stefano Evangelisti, Jorge Berger, Gian Luigi Bendazzoli, Nicolas Tavernier, Véronique Brumas

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (17), pp.7090-7095. ⟨10.1021/acs.jpclett.0c01684⟩

We propose a simple direct-sum method for the efficient evaluation of lattice sums in periodic solids. It consists of two main principles: i) the creation of a supercell that has the topology of a Clifford torus, which is a flat, finite and border-le

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d1c5f5192fe658c0c33e0beb66e023d
https://hal.archives-ouvertes.fr/hal-02958627

Computing the position-spread tensor in the CAS-SCF formalism II: Spin partition

Autor: Ahmad W. Huran, Stefano Evangelisti, Thierry Leininger, Gian Luigi Bendazzoli

Publikováno v: Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2016, 664, pp.120-126. ⟨10.1016/j.cplett.2016.10.005⟩

The Spin-Partitioned (SP) Total Position-Spread (TPS) tensor provides finer insights that supplement the information conveyed in the Spin-Summed (SS) TPS. The calculation of the SP-TPS has been implemented in the MOLPRO code for CAS-SCF wavefunctions

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d864234cd9fc056d0d8b08d2e0cebec8
https://doi.org/10.1016/j.cplett.2016.10.005

The Spin-Partitioned Total-Position Spread Tensor: An Application To Diatomic Molecules

Autor: Oriana Brea, Muammar El Khatib, Stefano Evangelisti, Celestino Angeli, Gian Luigi Bendazzoli, Thierry Leininger

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (27), pp.5230-5238. ⟨10.1021/acs.jpca.6b01043⟩

The spin partition (SP) of the total-position spread (TPS) tensor is applied to the case of a few light diatomic molecules at full configuration interaction (FCI) level. It appears that the SP-TPS tensor gives informations that are complementary with

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e123497d4530bbcaabf78e3d30dfe9c3
https://pubmed.ncbi.nlm.nih.gov/27014834