CCSD(T
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Related Articles from SNS
Toward an affordable density-based measure for the quality of a coupled cluster calculation
arXiv:2509.04429v4 Announce Type: replace Abstract: We propose two new diagnostics for the degree to which static correlation impacts the quality of a coupled cluster calculation. The first is the change in the Matito static correlation diagnostic $\overline{I_{ND}}$ between CCSD and CCSD(T), $\Delta I_{ND}[\textrm{(T)}]=\overline{I_{ND}}[\textrm{CCSD(T)}]-\overline{I_{ND}}[\textrm{CCSD}]$. The second is the ratio of the same and of the corresponding change in the total correlation...
Comprehensive Ab Initio Quantum Computations of CO$_{\rm 2}$-H$_{\rm 2}$ and CO$_{\rm 2}$-He Collisional Properties
Announce Type: replace Abstract: We present comprehensive \textsl{ab initio} fully quantum calculations of CO$_{\rm 2}$--H$_{\rm 2}$ and CO$_{\rm 2}$--He collisional properties. Our framework combines CCSD(T) potential-energy-surface calculations with close-coupling dynamical scattering in the \YUMI~framework to derive elastic and inelastic cross sections, rate coefficients, and pressure broadening parameters. We characterize the rotational dependence of the broadening coefficients up to...
Non-covalent Interactions at cm$^{-1}$ Accuracy: Data Efficient Physics-Informed Distillation for Machine Learning Interatomic Potentials
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Minimal surfaces: A Lagrangian derivation of first and second variations
Differential Geometry [Submitted on 4 Jun 2026] Title:Minimal surfaces: A Lagrangian derivation of first and second variations View PDFAbstract:This article develops a rigorous Lagrangian formulation of variational calculus for minimal surfaces, using extensively the concept of pullback covariant derivative. It is shown, in particular, using a geometric argument that all tangential variations vanish.
Distilling first-principles accuracy into compact machine learning potentials for condensed-phase chemistry
Announce Type: new Abstract: Accurate machine learning interatomic potentials (MLIPs) have made first-principles-quality potential energy surfaces increasingly accessible for condensed-phase chemistry, but their inference cost can still limit the sampling needed to compute experimentally relevant observables. In this work, we combine transfer learning and knowledge distillation to construct compact "student" models that retain the accuracy of much larger "teacher" models obtained by applying...
Las Vegas father stunned after school compared son's pro-ICE stickers to burning cross
A Las Vegas family is suing the Clark County School District for viewpoint discrimination after their teenage son was expelled for posting stickers in support of Immigration and Customs Enforcement (ICE), alleging students who walked out of class in protest of ICE faced no comparable punishment. "He was definitely treated unfairly," George Crossman, the student's father, told Fox News Digital. "We did address that with the assistant principal and principal.