2023
2022
- Reeves, Yin, Zhu, Ibrahim, Yang, Vlcek - Dynamic Mode Decomposition for Extrapolating Non-equilibrium Green’s Functions Dynamics, arXiv: 2211.05868 (2022)
- Romanova, Weng, Apelian, Vlcek - Dynamical downfolding for localized states, arxiv: 2211.05966 (2022)
- Chen, Zhuang, Chen, Huang, Vlcek, Jiao - Disordered Hyperuniform Solid State Materials, arxiv:2212.02464 (2022)
- Weng, Mallarapu, Vlcek - Embedded vertex corrections in GW self-energy: theory, implementation, and outlook, arxiv: 2212.08271 (2022)
- Weng, Romanova, Apelian, Song, Vlcek - Reduced scaling of optimal regional orbital localization via sequential exhaustion of the single-particle space, J. Chem. Theory Comput. (2022)
- Mejuto-Zaera, Vlcek - Self-consistency in GWΓ formalism leading to quasiparticle-quasiparticle couplings, Phys Rev. B, 106, 165129 (2022)
- Romanova, Vlcek - Stochastic many-body calculations of moiré states in twisted bilayer graphene at high pressures, Npj Comput. Mater. 8, 11 (2022)
2021
- Weng, Vlcek - Efficient treatment of molecular excitations in the liquid phase environment via stochastic many-body theory,
J. Chem. Phys. 155, 054104 (2021) - Editor's Pick , Invited publication in special issue: 2021 JCP Emerging Investigators Special Collection
- Mejuto-Zaera, Weng, Romanova, Cotton, Whaley, Tubman, Vlcek - Communication: Are multi-quasiparticle interactions important in molecular ionization?
J. Chem. Phys. 154, 121101 (2021)
2020
2019
2018
- Vlcek, Baer, Rabani, Neuhauser - Simple eigenvalue-self-consistent GW0
J Chem Phys 149 (17), 174107 (2018)
- Zho, Vlcek, Nauhauser, Schwartz - Thermal Equilibration Controls H-Bonding and the Vertical Detachment Energy of Water Cluster Anions
J Phys Chem Lett, 9 (17), 5173 (2018)
- Hernandez, Xia, Vlcek, Boutelle, Baer, Rabanni, Neuhauser - First-principles spectra of Au nanoparticles: from quantum to classical absorption
Mol Phys 116 (19-20), 2506 (2018)
- Abubekerov, Vlcek, Wei, Miehlich, Quan, Meyer, Neuhauser, Diaconescu - Exploring Oxidation State-Dependent Selectivity in Polymerization of Cyclic Esters and Carbonates with Zinc(II) Complexes
iScience (7) 28, 120 (2018)
- Vlcek, Li, Baer, Rabani, Neuhauser - Swift GW beyond 10,000 electrons using sparse stochastic compression
Phys Rev B 98 (7), 075107 (2018)
- Vlcek, Rabani, Neuhauser - Quasiparticle spectra from molecules to bulk
Phys Rev Materials 2 (3), 030801 (2018)
- Bacic, Vlcek, Neuhauser, Felker - Effects of symmetry breaking on the translation-rotation eigenstates of H2, HF, and H2O inside the fullerene C60
Faraday Discuss 1 (2018)
2017
- Vlcek, Neuhauser, Rabani, Baer - Stochastic GW calculations for molecules
J Chem Theory Comput 13 (10), 4997 (2017)
- Felker, Vlcek, Hietanen, FitzGerald, Neuhauser, Bacic - Explaining the symmetry breaking observed in the endofullerenes H2@C60, HF@C60, and H2O@C60
Phys Chem Chem Phys 19 (46), 31274 (2017)
- Posner, Steinle-Neumann, Vlcek, Rubie - Structural changes and anomalous self?diffusion of oxygen in liquid iron at high pressure
Geophys Res Lett 44 (8), 3526 (2017)
- Posner, Rubie, Frost, Vlcek, Steinle-Neumann - High P–T experiments and first principles calculations of the diffusion of Si and Cr in liquid iron
Geochim Cosmochim Acta 203, 323 (2017)
2016
2015
- Vlcek, Eisenberg, Steinle-Neumann, Kronik, Baer - Deviations from piecewise linearity in the solid-state limit with approximate density functionals
J Chem Phys 142 (3), 034107 (2015)
- Vlcek, Steinle-Neumann, Leppert, Armiento, Kuemmel - Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional
Phys Rev B 91 (3), 035107 (2015)
Selected older papers
Other earlier papers from crystallography, mineralogy and (even) biology can be found here.