# Research

Linear scalability of density functional theory calculations without imposing electron localization. arXiv:2108.13478 [physics] Submitted. Publisher's VersionAbstract qpjsuppl.pdf

Forces from stochastic density functional theory under nonorthogonal atom-centered basis sets. arXiv:2108.06770 [physics] Submitted. Publisher's VersionAbstract 2108.06770.pdf

The high frequency limit of spectroscopy. arXiv:2101.09467 [cond-mat] Submitted. Publisher's VersionAbstract 2101.09467.pdf

Tempering stochastic density functional theory. J. Chem. Phys. 2021, 5.0063266. Publisher's VersionAbstract nguyen2021temperin.pdf

Two pathways and an isotope effect in H3+ formation following double ionization of methanol. Natural Sciences 2021, ntls.10022. Publisher's VersionAbstract ntls.10022.pdf

Stochastic density functional theory: Real- and energy-space fragmentation for noise reduction. J. Chem. Phys. 2021, 154, 204108. Publisher's VersionAbstract chen2021stochastic.pdf

Time-resolving the ultrafast H2 roaming chemistry and H3+ formation using extreme-ultraviolet pulses. Communications Chemistry 2020, 3 49. Publisher's Version livshits2020time.pdf

Absence of Triplets in Single-Photon Double Ionization of Methanol. The Journal of Physical Chemistry Letters 2020, 11, 8108–8113. Publisher's VersionAbstract gope2020absence.pdf

Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory. Physical Review B 2020, 102, 035112. Publisher's Version lee2020dopant.pdf

Linear-Response Time-Dependent Density Functional Theory with Stochastic Range-Separated Hybrids. Journal of Chemical Theory and Computation 2020, 16, 1064–1072. Publisher's VersionAbstract zhang2020linear.pdf

Range-separated stochastic resolution of identity: Formulation and application to second-order Green’s function theory. The Journal of Chemical Physics 2020, 153, 074113. Publisher's VersionAbstract dou2020range.pdf

Efficient Langevin dynamics for "noisy" forces. J. Chem. Phys. 2020, 152, 161103. Publisher's VersionAbstract arnon2020efficient.pdf

Energy window stochastic density functional theory. The Journal of Chemical Physics 2019, 151, 114116. Publisher's Version chen2019energy.pdf

Stochastic Resolution of Identity for Real-Time Second-Order Green’s Function: Ionization Potential and Quasi-Particle Spectrum. Journal of Chemical Theory and Computation 2019. Publisher's VersionAbstract dou2019stochastic.pdf

Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory within the Kubo-Greenwood formalism. Physical Review B 2019, 100. Publisher's VersionAbstract cytter2019transition.pdf

Quantum Monte Carlo assessment of density functionals for π-electron molecules: ethylene and bifuran. 2019, 117, 2241–2250. Publisher's VersionAbstract ospadov2019quantum.pdf

Stochastic embedding DFT: Theory and application to p-nitroaniline in water. 2019, 151, 174115. Publisher's VersionAbstract li2019stochastic.pdf

Nonmonotonic band gap evolution in bent phosphorene nanosheets. Phys. Rev. Materials 2019, 3 064601. Publisher's VersionAbstract vlcek_et_al._-_2019_-_nonmonotonic_band_gap_evolution_in_bent_phosphoren.pdf

Stochastic density functional theory. Wiley Interdisciplinary Reviews: Computational Molecular Science 2019, 10.1002/wcms.1412, e1412. Publisher's VersionAbstract fabian2019stochastic.pdf

Spin Blockades to Relaxation of Hot Multiexcitons in Nanocrystals. J. Phys. Chem. Lett. 2019, 10, 2341–2348. Publisher's VersionAbstract ghosh2019spin.pdf