Adrienn Ruzsinszky

Research interests

Publications

• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

  Physical Chemistry Chemical Physics · 2022 · 10.1039/d2cp02827a

• Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories

  Proceedings of the National Academy of Sciences · 2021 · 10.1073/pnas.2017850118

• Understanding band gaps of solids in generalized Kohn–Sham theory

  Proceedings of the National Academy of Sciences · 2017 · 10.1073/pnas.1621352114

• Negative Poisson’s ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides

  Nature Communications · 2017 · 10.1038/ncomms15224

• Bending Two-Dimensional Materials To Control Charge Localization and Fermi-Level Shift

  Nano Letters · 2016 · 10.1021/acs.nanolett.5b05303

• Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

  Nature Chemistry · 2016 · https://doi.org/10.1038/nchem.2535

• Semilocal density functional obeying a strongly tightened bound for exchange

  Proceedings of the National Academy of Sciences · 2015 · 10.1073/pnas.1423145112

• Strongly Constrained and Appropriately Normed Semilocal Density Functional

  Physical Review Letters · 2015 · https://doi.org/10.1103/physrevlett.115.036402

• Communication: Self-interaction correction with unitary invariance in density functional theory

  The Journal of Chemical Physics · 2014 · 10.1063/1.4869581

• Testing density functionals for structural phase transitions of solids under pressure: Si, SiO 2 , and Zr

  Physical Review B · 2013 · 10.1103/physrevb.88.184103

• Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

  Physical Review Letters · 2013 · 10.1103/physrevlett.111.106401

• Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation

  The Journal of Chemical Physics · 2012 · 10.1063/1.4742312

• Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

  Physical Review B · 2011 · 10.1103/physrevb.84.035117

• Erratum: Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry [Phys. Rev. Lett.103, 026403 (2009)]

  Physical Review Letters · 2011 · 10.1103/physrevlett.106.179902

• Global Hybrid Functionals: A Look at the Engine under the Hood

  Journal of Chemical Theory and Computation · 2010 · 10.1021/ct100488v

• Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

  Physical Review Letters · 2009 · 10.1103/physrevlett.103.026403

• Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]

  Physical Review Letters · 2009 · 10.1103/physrevlett.102.039902

• Assessing the performance of recent density functionals for bulk solids

  Physical Review B · 2009 · https://doi.org/10.1103/physrevb.79.155107

• Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

  Journal of Chemical Theory and Computation · 2009 · 10.1021/ct800531s

• Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

  Physical Review Letters · 2008 · https://doi.org/10.1103/physrevlett.100.136406

• Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+

  The Journal of Chemical Physics · 2007 · 10.1063/1.2566637

• Exchange and correlation in open systems of fluctuating electron number

  Physical Review A · 2007 · 10.1103/physreva.76.040501

• Scaling down the Perdew-Zunger self-interaction correction in many-electron regions

  The Journal of Chemical Physics · 2006 · 10.1063/1.2176608

• Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals

  The Journal of Chemical Physics · 2006 · 10.1063/1.2387954

• Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits

  The Journal of Chemical Physics · 2005 · https://doi.org/10.1063/1.1904565

Current projects

No projects listed.