2025

• Reeves, Cushing, Vlcek -  The role of effective mass and long-range interactions in the band-gap renomalization of photo-excited semiconductors

            ArXiv (2025) 

 

• Zhu, Yin, Reeves, Yang, Vlcek -  Predicting nonequilibrium Green's function dynamics and photoemission spectra via nonlinear integral operator learning

Mach. Learn,: Sci. Technol. (2025) 

 

• Tubman, Coveney, Hsu, Montoya-Castillo, Filip, Neaton, Li, Vlcek, Alvertis - Theory of ab initio downfolding with arbitrary range electron-phonon coupling

 

• Tubman, Coveney, Hsu, Montoya-Castillo, Filip, Neaton, Li, Vlcek, Alvertis - Phonon-mediated electron attraction in SrTiO3 via the generalized Fröhlich and deformation potential mechanisms

2024

 

• Colub, Yang, Vlcek, Veis - Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning

2023

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

• Romanova, Vlcek - Decomposition and embedding in the stochastic GW self-energy, 

J. Chem. Phys. 153, 134103 (2020) - Invited publication in special issue: Frontiers of Stochastic Electronic Structure Calculations

 

• Weng, Vlcek - Quasiparticles and Band Transport in Organized Nanostructures of Donor-Acceptor Copolymers,

J. Phys. Chem. Lett. 11, 7177 (2020)

 

• Brooks, Weng, Taylor, Vlcek - Stochastic many-body perturbation theory for Moiré states in twisted bilayer phosphorene
  J Phys: Condens Matter 32, 234001 (2020) - Invited publication in special issue: Emerging Leaders  2019
   

2019

• Vlcek - Stochastic vertex corrections: linear scaling methods for accurate quasiparticle energies
  J Chem Theory Comput 15, 6254 (2019)

 

• Vlcek, Baer, Neuhauser - Stochastic time-dependent DFT with optimally tuned range-separated hybrids: Application to excitonic effects in large phosphorene sheets
  J Chem Phys 150, 184118 (2019)

 

• Vlcek, Rabani, Baer, Neuhauser - Nonmonotonic band gap evolution in bent phosphorene nanosheets
  Phys. Rev. Materials 3, 064601  (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

• Vlcek, Eisenberg, Steinle-Neumann, Neuhauser, Rabani, Baer - Spontaneous charge carrier localization in extended one-dimensional systems
  Phys Rev Lett 116 (18), 186401 (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

• Vlcek, de Koker, Steinle-Neumann - Electrical and thermal conductivity of Al liquid at high pressures and temperatures from ab initio computations
  Phys Rev B 85 (18), 184201 (2012)
• de Koker, Steinle-Neumann, Vlcek - Electrical resistivity and thermal conductivity of liquid Fe alloys at high P and T, and heat flux in Earth’s core
  Proc. Natl. Acad. Sci. U.S.A. 109 (11), 4070 (2012)

Other earlier papers from crystallography, mineralogy and (even) biology can be found here.