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.
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Optimized norm -conserving Vanderbilt pseudopotentials
11 Pith papers cite this work. Polarity classification is still indexing.
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Solvent molecular size controls shear thickening and jamming in cornstarch suspensions by modulating hydrogen-bridging friction between particles.
Janus MoSTe nanotubes produce over 1.3 V collective electrostatic potential inside their pores that accumulates in double walls and shifts inner-tube band edges by ~1 eV to yield type-II alignment.
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.
First-principles calculations show robust charge properties but tunable spin Berry curvature, spin Hall conductivity, and magnon excitations in strained CrSiSe3 monolayer under electric fields up to 0.3 V/Å.
Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.
Nickel intercalated beneath epitaxial graphene on SiC(0001) via colloidal nanoparticles and annealing forms stable 2D heterostructures with preserved graphene bands and interfacial magnetism of 0.9 μB per Ni atom.
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.
Gaussian processes with error-in-variables generate uncertainty-aware equation of state tables for gold from DFT data across extreme densities and temperatures.
CrSi2N4 monolayer is stable with 0.58-2.16 eV indirect bandgap, high absorption, 3.5 mW/mK² thermoelectric power factor, and strain-reduced hydrogen adsorption energy to 0.46 eV for better HER.
Atomically thin BiTe exhibits high third-order nonlinear susceptibility that enables proposed all-photonic isolators, converters, and logic gates.
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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.