Density Functional Theory Calculations
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Related Articles from SNS
Controlling $\langle \hat{S}^2 \rangle$ in Broken-symmetry Density Functional Theory Calculations via Constrained Optimization
Announce Type: new Abstract: Accurate determination of magnetic exchange coupling constants ($J$) from density functional theory (DFT) remains challenging, particularly for open-shell systems where broken-symmetry (BS) solutions suffer from spurious spin contamination that systematically exaggerates $J$ values. Several methods have been proposed to address this problem by adjusting the mapping scheme from the DFT energies to the Heisenberg-Dirac-van Vleck effective spin Hamiltonian energies....
COF26: A new on-top functional for multiconfiguration pair-density functional theory
arXiv:2605.06215v2 Announce Type: replace Abstract: Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient and accurate framework for computing electronic energies in strongly correlated molecular systems, with the quality of the on-top functional being a key determinant of its predictive accuracy. Here, we introduce MMCDDB26, a rigorously curated benchmark database comprising 76 datasets and 1,495 reactions. We further propose a constrained,...
COF26: A new on-top functional for multiconfiguration pair-density functional theory
arXiv:2605.06215v2 Announce Type: replace-cross Abstract: Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient and accurate framework for computing electronic energies in strongly correlated molecular systems, with the quality of the on-top functional being a key determinant of its predictive accuracy. Here, we introduce MMCDDB26, a rigorously curated benchmark database comprising 76 datasets and 1,495 reactions.
Analytic first-order non-adiabatic coupling matrix elements of spin-adapted open-shell time-dependent density functional theory
arXiv:2605.26594v2 Announce Type: replace Abstract: While spin-adapted time-dependent density functional theory (TDDFT) approaches significantly improve the excitation energies and gradients of open-shell molecules, the effect of spin-adaptation on non-adiabatic coupling matrix elements (NACMEs) remains unknown for spin-conserving excitations. In this article, we report the derivation, implementation and benchmark studies of the ground state-excited state and excited state-excited state...
Stochastic Density Functional Theory Through the Lens of Multilevel Monte Carlo Method
arXiv:2512.04860v3 Announce Type: replace Abstract: The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic structure calculations. The sDFT method avoids the expensive matrix diagonalization by introducing a set of random orbitals and approximating the density matrix via Chebyshev expansion of a matrix-valued function. In this work, we study the sDFT with a plane-wave...
Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
arXiv:2510.25658v2 Announce Type: replace Abstract: The GW plus Bethe-Salpeter equation (GW-BSE) formalism is a well-established approach for calculating excitation energies and optical spectra of molecules, nanostructures, and crystalline materials. We implement GW-BSE in the CP2K code and validate the implementation for a standard organic molecular test set, obtaining excellent agreement with reference data, with a mean absolute error in excitation energies below 3 meV. We then study...
Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory
arXiv:2606.03709v1 Announce Type: new Abstract: We generalize the augmented Roothaan-Hall (ARH) Hessian formalism to the self-consistent field (SCF) optimization of spin-restricted open-shell (RO) wavefunctions, encompassing high-spin, low-spin, and two-determinant electronic states. A detailed ARH formulation is presented. We demonstrate that ARH is a highly efficient optimization algorithm for rapidly identifying accurate SCF minima, primarily owing to its systematic construction of an...
AI-guided catalyst turns CO₂ and waste into fertilizer at industrially relevant rates
AI-guided catalyst turns CO₂ and waste into fertilizer at industrially relevant rates Sadie Harley Scientific Editor Robert Egan Associate Editor Researchers from the National University of Singapore (NUS) have developed a computation-guided strategy to produce urea more efficiently from carbon dioxide and nitrate. By combining large language models, density functional theory calculations and experiments, the approach identified a cadmium-modified iron oxide catalyst that maintains high urea...
Rigorous extension of semilocal collinear functionals to noncollinear DFT using $SU(2)$ rotations
arXiv:2605.31203v1 Announce Type: new Abstract: In the presence of spin-orbit coupling and in geometrically frustrated materials, a noncollinear treatment the magnetization density is essential. However, in density functional theory most exchange--correlation functional approximations were originally developed for locally collinear magnetization. Many practical approaches to noncollinear DFT have emerged over the past decade.
Excited States from Restricted Open Shell Plane-Wave DFT
Announce Type: replace Abstract: Variational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration approaches often suffer from spin contamination. We implement restricted open-shell Kohn-Sham (ROKS) DFT, which recovers spin-pure singlet excitation energies via the variational minimization of a weighted combination of mixed-spin and triplet configurations, within the plane-wave...