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Related Articles from SNS
GPU Acceleration of Collinear and Noncollinear DFT Using a Numerical Atomic Orbital-Based DFT Code
new Abstract: We implement GPU acceleration of collinear and noncollinear density functional theory (DFT) calculations in the numerical atomic orbitals (NAOs) code OpenMX by offloading matrix multiplications and eigenvalue solves (plus selected auxiliary steps) to cuBLAS/cuSOLVER and OpenACC. Benchmarks on the Pegasus supercomputer (per node: a 48-core Intel Xeon Platinum 8468 CPU and one NVIDIA H100 GPU) compare GPU-accelerated and CPU-only runs under identical settings. For a 512-atom...
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...
Developing application programming interfaces at DfT
Developing application programming interfaces at DfT Outlines the feasibility of making as many existing open datasets as possible available through application programming interfaces (APIs) at the Department for Transport. Documents Details In the Department for Transport’s (DfT) data action plan, application programming interfaces (APIs) are defined as: - the default delivery channel for transport data - the main enabler of integration across modes and organisations - essential for...
AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations
Announce Type: replace-cross Abstract: Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected physics emerges, and inserting steps as intermediate results reshape the problem. Existing LLM-based agents automate only the initial planning stage, producing a full execution plan upfront and leaving all...
RPA as a Hessian Closure: Effective Functionals and Source-Variable Duality Across DFT, LR-TDDFT, 1RDMFT, and MBPT
Announce Type: new Abstract: We present a variational formulation of the random phase approximation (RPA) that places density functional theory (DFT), linear-response time-dependent density functional theory (LR-TDDFT), one-body reduced density matrix functional theory (1RDMFT), and Green's function many-body perturbation theory (MBPT) into a common source-variable hierarchy. The central claim is that RPA is not best defined by any one problem-specific formula, diagrammatic resummation, or...
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.
DFT calculations of magnetocrystalline anisotropy energy with fixed spin moment
arXiv:2603.09502v2 Announce Type: replace-cross Abstract: The development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotropy energy (MAE) - one of the main intrinsic properties of permanent magnets - can be calculated using density functional theory (DFT). However, MAEs determined with different exchange-correlation potentials can vary widely.
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...
Quantum computing for accurate large-scale electronic-structure calculations: DFT-embedded, post-processed quantum-selected configuration interaction
arXiv:2606.06015v1 Announce Type: new Abstract: We present a multilevel embedding framework for quantum chemistry calculations on a quantum computer. In our framework, a quantum algorithm treats the strongly correlated active space, while a high-level wave-function method such as coupled cluster theory or multireference perturbation theory recovers the remaining correlation in the surrounding region. A sampling-based quantum algorithm, quantum-selected configuration interaction, bridges the...
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....