MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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IRSSG is a new open-source DFT-interfacing package that computes spin space group operations, compact international symbols, character tables, and irreducible corepresentation labels for magnetic bands.
Inelastic x-ray scattering shows soft phonons at the L-point drive the CDW in KV3Sb5 via momentum-dependent EPC, with anisotropy opposing that of electronic susceptibility.
Using modified Hartree-Fock pseudopotentials for Cu core electrons eliminates propagated density errors, yielding accurate bandgaps and lattice constants across 50+ Cu semiconductors.
Tunneling spectroscopy reveals Hund-induced superdispersion in Sr2RuO4, matching DFT+DMFT predictions via non-monotonic real-part self-energy.
The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.
Solvent molecular size controls shear thickening and jamming in cornstarch suspensions by modulating hydrogen-bridging friction between particles.
Multi-fidelity bandits screen 529 ZnO co-dopants with 81% fewer DFT calls, identify Y2Cu2 co-doped ZnO (1.84 eV) as optimal for visible-light band gaps, and release all 583 calculations plus code.
High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
QUASAR is a new autonomous LLM-based system that orchestrates multi-scale atomistic simulations and benchmarks as a general reasoning tool rather than a narrow automation script.
XRTS benchmark on warm dense Al demonstrates that uniform-electron-gas models overestimate plasmon resonance energy by up to 8 eV while ab initio calculations including disorder agree with experiment.
A new high-performance framework combining R-ChFSI, mixed-precision computation, and compressed communication enables exascale fully relativistic pseudopotential DFT calculations for systems up to 100,000 electrons.
YbN thin films are insulating with a 1.7 eV band gap, showing LO and TO phonon modes plus a defect-induced absorption tail indicating the Fermi level lies in a disordered conduction band minimum.
Real-time TDDFT simulations demonstrate that the gauge-field term in the SOC Hamiltonian governs symmetry breaking and produces dynamical spin states in systems possessing mirror, glide, or screw-rotational symmetry under external fields.
Strong trigonal crystal field plus subdominant hoppings in MnV2O4 stabilize canted two-in/two-out magnetism intertwined with dipole-quadrupole orbital order.
In (PEA)2PbI4 the low-energy excitonic multiplet is intralayer fine structure from crystal symmetry and octahedral distortions, while a ~45 meV higher doublet matches calculated interlayer excitons made visible by distortion-induced mixing.
YPt2Si2 single crystals exhibit weak-coupling type-II superconductivity with two gaps, an enhanced Kadowaki-Woods ratio, and linear resistivity over a wide temperature range.
First-principles study of designed LiMgZr2H12 predicts ambient-pressure Tc of 72.76 K and 5.36 wt% gravimetric hydrogen storage.
Electronic excitations in SrCu2(BO3)2 include d-d transitions at 1.8-2.4 eV and charge-transfer onsets at 1.2-1.6 eV, matching quantum chemistry and DFT+U calculations.
AlSb in cubic and hexagonal phases shows quasi-direct band gaps of 1.71 eV and 1.50 eV with strong visible-UV absorption and increasing power factor with carrier concentration when computed with mBJ+U.
MACE-MPA-0 predicts Li diffusion Ea of 0.22 eV in LiF, fine-tuned version with 300 points gives 0.20 eV, close to DeePMD reference of 0.24 eV, using far less training data.
Ab initio calculations on C136 schwarzite find spin-polarized distortion lowers energy by 0.213 eV/cell with retained high N(EF) ~42.85 states/eV/cell and magnetization 10.63 muB/cell.
citing papers explorer
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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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IRSSG: An Open-Source Software Package for Spin Space Groups
IRSSG is a new open-source DFT-interfacing package that computes spin space group operations, compact international symbols, character tables, and irreducible corepresentation labels for magnetic bands.
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Soft Phonon Charge-Density Wave Formation in the Kagome Metal KV$_3$Sb$_5$
Inelastic x-ray scattering shows soft phonons at the L-point drive the CDW in KV3Sb5 via momentum-dependent EPC, with anisotropy opposing that of electronic susceptibility.
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Minimizing propagated density errors of atomic core-electron for simultaneously accurate bandgaps and lattice constants in closed-shell Copper semiconductors
Using modified Hartree-Fock pseudopotentials for Cu core electrons eliminates propagated density errors, yielding accurate bandgaps and lattice constants across 50+ Cu semiconductors.
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Revealing Hund superdispersion with tunneling spectroscopy
Tunneling spectroscopy reveals Hund-induced superdispersion in Sr2RuO4, matching DFT+DMFT predictions via non-monotonic real-part self-energy.
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Chemical Origins of Non-Bonded Interactions Within and Between Solids
The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.
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The Role of Hydrogen Bridging Bonds in the Shear-Thickening and Jamming of Dense Suspensions
Solvent molecular size controls shear thickening and jamming in cornstarch suspensions by modulating hydrogen-bridging friction between particles.
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Accelerated Dopant Screening in Oxide Semiconductors via Multi-Fidelity Contextual Bandits and a Three-Tier DFT Validation Funnel
Multi-fidelity bandits screen 529 ZnO co-dopants with 81% fewer DFT calls, identify Y2Cu2 co-doped ZnO (1.84 eV) as optimal for visible-light band gaps, and release all 583 calculations plus code.
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Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
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QUASAR: A Universal Autonomous System for Atomistic Simulation and a Benchmark of Its Capabilities
QUASAR is a new autonomous LLM-based system that orchestrates multi-scale atomistic simulations and benchmarks as a general reasoning tool rather than a narrow automation script.
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A Momentum-Resolved X-ray Thomson Scattering Benchmark of Electronic-Response Models in Warm Dense Aluminium
XRTS benchmark on warm dense Al demonstrates that uniform-electron-gas models overestimate plasmon resonance energy by up to 8 eV while ab initio calculations including disorder agree with experiment.
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Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration
A new high-performance framework combining R-ChFSI, mixed-precision computation, and compressed communication enables exascale fully relativistic pseudopotential DFT calculations for systems up to 100,000 electrons.
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Optical, vibrational, and electronic properties of semiconducting YbN
YbN thin films are insulating with a 1.7 eV band gap, showing LO and TO phonon modes plus a defect-induced absorption tail indicating the Fermi level lies in a disordered conduction band minimum.
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Gauge-Field-Mediated Symmetry Breaking of Matters Under Electromagnetic Fields and Its Impact on Spin Dynamics
Real-time TDDFT simulations demonstrate that the gauge-field term in the SOC Hamiltonian governs symmetry breaking and produces dynamical spin states in systems possessing mirror, glide, or screw-rotational symmetry under external fields.
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Spin-orbital exchange as a route to intertwined dipole-quadrupole orbital order in MnV$_2$O$_4$ under strong trigonal crystal field
Strong trigonal crystal field plus subdominant hoppings in MnV2O4 stabilize canted two-in/two-out magnetism intertwined with dipole-quadrupole orbital order.
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Intra- and Interlayer Excitonic Fine Structure of the Two-Dimensional Perovskite (PEA)$_2$PbI$_4$
In (PEA)2PbI4 the low-energy excitonic multiplet is intralayer fine structure from crystal symmetry and octahedral distortions, while a ~45 meV higher doublet matches calculated interlayer excitons made visible by distortion-induced mixing.
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Enhanced Kadowaki-Woods Ratio and Weak-Coupling Superconductivity in Noncentrosymmetric YPt$_2$Si$_2$ Single Crystals
YPt2Si2 single crystals exhibit weak-coupling type-II superconductivity with two gaps, an enhanced Kadowaki-Woods ratio, and linear resistivity over a wide temperature range.
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Ambient and Pressure Dependent Superconductivity with Hydrogen Storage Potential in Quaternary Hydride LiMgZr2H12: A Comprehensive First-principles Insights
First-principles study of designed LiMgZr2H12 predicts ambient-pressure Tc of 72.76 K and 5.36 wt% gravimetric hydrogen storage.
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Electronic excitations in the Shastry-Sutherland compound SrCu$_2$(BO$_3$)$_2$
Electronic excitations in SrCu2(BO3)2 include d-d transitions at 1.8-2.4 eV and charge-transfer onsets at 1.2-1.6 eV, matching quantum chemistry and DFT+U calculations.
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Optoelectronic and Thermoelectric Properties of High-Performance AlSb Semiconductors
AlSb in cubic and hexagonal phases shows quasi-direct band gaps of 1.71 eV and 1.50 eV with strong visible-UV absorption and increasing power factor with carrier concentration when computed with mBJ+U.
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Comparing fine-tuning strategies of MACE machine learning force field for modeling Li-ion diffusion in LiF for batteries
MACE-MPA-0 predicts Li diffusion Ea of 0.22 eV in LiF, fine-tuned version with 300 points gives 0.20 eV, close to DeePMD reference of 0.24 eV, using far less training data.
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Ab initio evidence for a framework-preserving spin-polarized high-DOS state in D-type carbon schwarzite C136
Ab initio calculations on C136 schwarzite find spin-polarized distortion lowers energy by 0.213 eV/cell with retained high N(EF) ~42.85 states/eV/cell and magnetization 10.63 muB/cell.
- Electronic and Vibrational Properties of On-Surface Synthesized Gulf-Edged Chiral Graphene Nanoribbons