# Research

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

Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials. J. Chem. Phys. 2019, 150, 034106. Publisher's VersionAbstract chen2018overlapped.pdf

Making Sense of Coulomb Explosion Imaging. J. Phys. Chem. Lett. 2019, 10, 1361–1367. Publisher's VersionAbstract luzon2019making.pdf

Simple eigenvalue-self-consistent ΔGW0. J. Chem. Phys. 2018, 149, 174107. Publisher's Version vlcek2018simple.pdf

Swift G W beyond 10,000 electrons using sparse stochastic compression. Phys. Rev. B 2018, 98, 075107. Publisher's Version vlcek_et_al._-_2018_-_swift_g_w_beyond_10000_electrons_using_sparse_sto.pdf

First-principles spectra of Au nanoparticles: from quantum to classical absorption. Molecular Physics 2018, 116, 2506–2511. Publisher's VersionAbstract hernandez2018first.pdf

Time-dependent generalized Kohn–Sham theory. The European Physical Journal B 2018, 91, 170. Publisher's VersionAbstract baer2018time.pdf

Unravelling open-system quantum dynamics of non-interacting Fermions. Mol. Phys. 2018, 116, 2490-2496. Publisher's VersionAbstract ruan2018unravelling.pdf

Stochastic Density Functional Theory at Finite Temperatures. Phys. Rev. B 2018, 97, 115207. Publisher's VersionAbstract cytter2018.pdf

Single-photon Coulomb explosion of methanol using broad bandwidth ultrafast EUV pulses. Phys. Chem. Chem. Phys. 2017, 19, 13488–13495.Abstract luzon2017.pdf

Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller–Plesset Perturbation Theory. J. Chem. Theory Comput. 2017, 13, 4605. Publisher's VersionAbstract takeshita2017stochastic.pdf

Stochastic GW calculations for molecules. J. Chem. Theory Comput. 2017, 13, 4997–5003.Abstract vlcek2017stoch.pdf

Stochastic self-consistent second-order Green’s function method for correlation energies of large electronic systems. J. Chem. Theory Comput. 2017, 13, 5396−5403.Abstract neuhauser2017.pdf

Minimally corrected partial atomic charges for non-covalent electrostatic interactions. Mol. Phys. 2017, 115, 3155-3163. Publisher's VersionAbstract hadad2017.pdf

Stochastic method for calculating the ground-state one-body density matrix of trapped Bose particles in one dimension. Phys. Rev. A 2017, 96, 033626. buchman2017.pdf