Realistic exciton-phonon coupling is too weak for Dyakonov-Perel motional narrowing in MoS2; full-Brillouin-zone intervalley scattering shortens valley depolarization 3–4× to ~50 fs (300 K) and ~130 fs (10 K).
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Optimized norm -conserving Vanderbilt pseudopotentials
13 Pith papers cite this work, alongside 3,259 external citations. Polarity classification is still indexing.
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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.
Bulk boundary conditions plus density-matrix locality let Kohn–Sham DFT compute surface and adsorption energies on a localized surface domain that matches slab accuracy.
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.
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.
citing papers explorer
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Exciton valley depolarization in monolayer MoS2: non-Markovian quantum dynamics, intervalley scattering, and the breakdown of the Dyakonov-Perel mechanism
Realistic exciton-phonon coupling is too weak for Dyakonov-Perel motional narrowing in MoS2; full-Brillouin-zone intervalley scattering shortens valley depolarization 3–4× to ~50 fs (300 K) and ~130 fs (10 K).
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Ab initio theory of polarons: formalism and applications
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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Bulk Boundary Condition for Surface Calculations in Density Functional Theory
Bulk boundary conditions plus density-matrix locality let Kohn–Sham DFT compute surface and adsorption energies on a localized surface domain that matches slab accuracy.
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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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Collective Electrostatics and Band Alignment in Janus MoSTe nanotubes
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.
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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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Spin Response Properties in Electronically Robust Ferromagnetic Strained $\text{CrSiSe}_3$ Monolayer under External Electric Fields
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.
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Nickel intercalation in epitaxial graphene on SiC(0001): a novel platform for engineering two-dimensional heterostructures
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.
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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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Development of an uncertainty-aware equation of state for gold
Gaussian processes with error-in-variables generate uncertainty-aware equation of state tables for gold from DFT data across extreme densities and temperatures.
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Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer
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.
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Atomically-Thin Tsumoite (BiTe) based All-Photonic-Isolator, Information Converter, and Logic-Gate
Atomically thin BiTe exhibits high third-order nonlinear susceptibility that enables proposed all-photonic isolators, converters, and logic gates.
- Spatial statistics for screening molecular structures