Basis Set
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Related Articles from SNS
Correction of the basis set error due to the absence of the electron-electron cusp in the wave function by using an adiabatic correction
Announce Type: new Abstract: This article proposes an analytical method to address the slow convergence of electronic structure calculations caused by the inability of finite one-particle basis sets to describe the electron-electron cusp. An equivalence is made between a calculation using a finite basis set with the physical Coulomb interaction and a calculation using a complete basis set with a model interaction (specifically, the error-function screened Coulomb potential characterized by a...
A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
arXiv:2605.19860v2 Announce Type: replace Abstract: We extend the CCSDTQ implementation in CFOUR to UHF and ROHF references and demonstrate its efficiency. We apply it to basis set convergence of post-CCSDT(Q) corrections for the W4-08 thermochemical dataset. Convergence of (Q)$_\Lambda$--(Q) is relatively rapid.
All-electron Dynamical Bethe-Salpeter Equation for Extended Systems with Atom-centered Orbital Basis Set
arXiv:2606.08350v1 Announce Type: new Abstract: Solving Bethe-Salpeter equation (BSE) for the two-particle Green's function is the most widely used approach for taking into account the particle-hole (exciton) interaction in electronic excitation in the context of the many-body theory based on Green's function. In BSE calculations, the static approximation to the screened Coulomb interaction kernel is commonly employed. However, when the excitonic character is significant as typically...
Ionization energies for Rydberg $^4 \mathrm{He}$ ($1snp\,^{1,3}P$) states using the correlated B-spline basis function method
Announce Type: new Abstract: We extend the correlated B-spline basis function (C-BSBF) method to high-precision calculations of the ionization energies of helium Rydberg $n^{1,3}P$ states ($n=24$--$35$). Using a unified basis set, we evaluate nonrelativistic energies, relativistic corrections of order $m\alpha^4$ (including finite-mass recoil), QED contributions of order $m\alpha^5$, and partial $m\alpha^6$ terms (singlet-triplet mixing, one- and two-loop radiative corrections). The...
Ionization energies for Rydberg $^4 \mathrm{He}$ ($1snp\,^{1,3}P$) states using the correlated B-spline basis function method
arXiv:2606.04768v2 Announce Type: replace Abstract: We extend the correlated B-spline basis function (C-BSBF) method to high-precision calculations of the ionization energies of helium Rydberg $n^{1,3}P$ states ($n=24$--$35$). Using a unified basis set, we evaluate nonrelativistic energies, relativistic corrections of order $m\alpha^4$ (including finite-mass recoil), QED contributions of order $m\alpha^5$, and partial $m\alpha^6$ terms (singlet-triplet mixing, one- and two-loop radiative...
Influence of DFT Functionals on Low-Energy Electron Scattering Cross Sections of Nitric Oxide
Announce Type: new Abstract: Nitric oxide (NO) is important in biological, atmospheric, plasma, industrial, and astrophysical environments, where reliable electron-collision data support modelling charged-particle interactions with matter. Its well-known experimental properties make it suitable for assessing how the target electronic-structure description affects low-energy electron scattering calculations. In this work, NO properties were evaluated using B3LYP, M06-2X, PBE0, and...
Molecular Basis of Histone H3 Reading and Writing by Legionella pneumophila SET Domain Lysine Methyltransferases
RomA and its highly conserved strain ortholog LegAS4 are SET and ankyrin domain-containing effector proteins of the intracellular bacterial pathogen Legionella pneumophila. These enzymes are secreted into host cells, where they translocate to the nucleus and methylate Lys14 in histone H3 (H3K14), a novel post-translation modification (PTM) that reprograms gene expression and promotes bacterial replication. To elucidate their H3K14 substrate specificity, we determined the crystal structures...
In situ nanocrystal confinement for efficient blue perovskite LEDs
Abstract Metal halide perovskites have emerged as promising semiconductors for light-emitting diodes (LEDs) owing to their excellent luminescence properties1. However, their performance remains limited, primarily owing to the inherent contradiction between ‘high crystallinity’ and ‘small size’ in the in situ synthesis of perovskite nanocrystals on substrates. Here we report efficient blue perovskite LEDs (PeLEDs) achieved via in situ polymerization-driven nanocrystal confinement to...
Trump nominates Todd Blanche to serve permanently as attorney general
Former Trump lawyer, acting in the role since April, faces Senate confirmation after controversial DoJ movesSign up for the Breaking News US newsletter emailDonald Trump has nominated Todd Blanche to serve permanently as attorney general, lining up his former personal lawyer to be the country’s top law enforcement officer. The US president suggested earlier this week that Blanche, who was appointed on an acting basis in April after the president fired Pam Bondi, was set to receive the...
Trump nominates Todd Blanche to serve permanently as attorney general
Former Trump lawyer, acting in the role since April, faces Senate confirmation after controversial DoJ movesSign up for the Breaking News US newsletter emailDonald Trump has nominated Todd Blanche to serve permanently as attorney general, lining up his former personal lawyer to be the country’s top law enforcement officer. The US president suggested earlier this week that Blanche, who was appointed on an acting basis in April after the president fired Pam Bondi, was set to receive the...