{"total":12,"items":[{"citing_arxiv_id":"2606.21125","ref_index":32,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"SALMON 2.3: Implementation of divide-and-conquer ground-state initialization for large-scale real-time TDDFT","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-19T05:53:34+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"SALMON 2.3 implements divide-and-conquer DFT ground-state initialization with orbital reconstruction, achieving linear scaling and enabling real-time TDDFT on systems up to 4134 atoms.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.13243","ref_index":57,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra","primary_cat":"physics.chem-ph","submitted_at":"2026-06-11T11:56:03+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.12272","ref_index":57,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States","primary_cat":"physics.chem-ph","submitted_at":"2026-06-10T16:13:44+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.29437","ref_index":36,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Dynamic charges effect on infrared dielectric response of polar materials","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-28T06:32:52+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"Dynamic charges in a qNEP model become essential at high temperatures for correctly predicting longitudinal optical phonon features and infrared reflectance in TiO2 via Green-Kubo MD.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.23479","ref_index":59,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber Zn$_3$P$_2$: Regulating $p$-type Conductivity through Growth and Annealing Conditions","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-22T10:39:45+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.15979","ref_index":25,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Hybrid Quantum-Classical Density Functional Theory: A Structured Framework","primary_cat":"quant-ph","submitted_at":"2026-05-15T14:12:57+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"The paper proposes a three-axis framework to organize hybrid quantum-classical DFT approaches and shows embedding methods suit current noisy hardware better than linear algebra speedups.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.02295","ref_index":67,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Quantum Limits of Electronic Transport in Nanostructured Macroscopic Conductors","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-04T07:40:03+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Junction-level quantum interference governs magnetotransport in disordered low-dimensional networks, with positive MR tied to overlap length and negative MR to lattice-mismatched heterojunctions.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"property to both negative and positive MR behaviour. B.2.9 Benchmarking Calculations The DFT-NEGF calculations were performed employing density functional theory [T5, T6] in combination with the NEGF as implemented in QuantumATK[58, 59, 66]. The ab-initio calculations are based on the Kohn-Sham realization of the DFT with local density approximation (LDA) using the Perdew-Zunger (PZ)[67] parameteriza- tion with a single-ζ numerical orbital basis set of orbitals localized on atoms, including polarization functions (SZP). The kinetic cutoff for real-space integrals was set at 300 Ry, whereas the Brillouin zone cut-off was set to 15 ˚A. The self-consistent field (SCF) cycle was iterated until the total energy changed by less than 10 −5 eV/atom"},{"citing_arxiv_id":"2604.26372","ref_index":26,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Polaron Conductivity in $\\alpha$-Fe2O3 Quenched by Adsorbed NO2","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-29T07:32:08+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"NO2 adsorption on alpha-Fe2O3 transfers 0.72 electrons and quenches surface small polarons, suppressing polaronic conductivity and explaining sensor resistance increase.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"We point out, however, that the PBE+U approximation with U = 4.2 eV gives an underestimation of the band gap by about 0.5 eV. A better approach, but 9 also significantly more computationally intensive, would be to apply explicit self-interaction correction [24,25] or use a hybrid functional where screened Fock exchange is mixed in with the PBE functional [26]. A key finding of this work is the energetic preference of polarons for the surface relative to the bulk. The stabilization of the polaron by 0.12 eV at the Fe-terminated (0001) surface suggests that charge carriers naturally accumulate near the surface region, where gas adsorption occurs. This is particularly important for sensing applications, as it implies that the"},{"citing_arxiv_id":"2604.23597","ref_index":45,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Coherent spin waves in a maximal entropy phase","primary_cat":"cond-mat.str-el","submitted_at":"2026-04-26T08:14:54+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"In YBaCuFeO5, disorder in a maximal-entropy mixed phase favors coherent dispersive spin waves with acoustic and optical branches rather than destroying them.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"Computer Physics Com- munications243, 151-165 (2019). URL https://www.sciencedirect.com/science/ article/pii/S0010465519301353. [44] Kresse, G. & Furthm¨ uller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.Phys. Rev. B54, 11169-11186 (1996). URL https://link.aps.org/doi/10.1103/PhysRevB.54.11169. [45] Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method.Phys. Rev. B59, 1758-1775 (1999). URL https: //link.aps.org/doi/10.1103/PhysRevB.59.1758. [46] Perdew, J. P. & Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems.Phys. Rev. B23, 5048-5079 (1981). URL https://link."},{"citing_arxiv_id":"2604.19491","ref_index":192,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Causality in Liquid Water as a Hallmark of Emergent Glassy Dynamics","primary_cat":"physics.chem-ph","submitted_at":"2026-04-21T14:11:43+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"1906.10433","ref_index":36,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Itinerant Ferromagnetism in p-doped Monolayers of MoS2","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2019-06-25T10:16:09+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"DFT plus Monte Carlo simulations predict itinerant ferromagnetism with Tc exceeding 160 K in p-doped MoS2 monolayers at 9% V concentration.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"1906.08408","ref_index":41,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Ab initio theory of polarons: formalism and applications","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2019-06-20T01:25:54+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"A variational ab initio framework for electron and hole polarons that couples to all phonons, formulated as a nonlinear eigenvalue problem in Kohn-Sham and phonon bases and demonstrated on LiF and Li2O2 without supercells.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null}],"limit":50,"offset":0}