| Year |
Citation |
Score |
| 2024 |
Ning J, Lane C, Barbiellini B, Markiewicz RS, Bansil A, Ruzsinszky A, Perdew JP, Sun J. Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa2Cu3O6. The Journal of Chemical Physics. 160. PMID 38341785 DOI: 10.1063/5.0181349 |
0.52 |
|
| 2023 |
Kaplan AD, Ruzsinszky A. Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange-correlation kernels. The Journal of Chemical Physics. 159. PMID 38088433 DOI: 10.1063/5.0174165 |
0.341 |
|
| 2023 |
Ruan S, Jackson KA, Ruzsinszky A. Spin-crossover complexes: Self-interaction correction vs density correction. The Journal of Chemical Physics. 158: 064303. PMID 36792493 DOI: 10.1063/5.0128950 |
0.412 |
|
| 2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Ruzsinszky A, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.46 |
|
| 2021 |
Diaz CM, Basurto L, Adhikari S, Yamamoto Y, Ruzsinszky A, Baruah T, Zope RR. Self-interaction-corrected Kohn-Sham effective potentials using the density-consistent effective potential method. The Journal of Chemical Physics. 155: 064109. PMID 34391355 DOI: 10.1063/5.0056561 |
0.431 |
|
| 2021 |
Adhikari S, Nepal NK, Tang H, Ruzsinszky A. Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba-Kohn theory-based model. The Journal of Chemical Physics. 154: 124705. PMID 33810670 DOI: 10.1063/5.0042719 |
0.305 |
|
| 2021 |
Ruan S, Ren X, Gould T, Ruzsinszky A. Self-Interaction-Corrected Random Phase Approximation. Journal of Chemical Theory and Computation. PMID 33689324 DOI: 10.1021/acs.jctc.0c01079 |
0.45 |
|
| 2021 |
Bhattarai P, Santra B, Wagle K, Yamamoto Y, Zope RR, Ruzsinszky A, Jackson KA, Perdew JP. Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction. The Journal of Chemical Physics. 154: 094105. PMID 33685179 DOI: 10.1063/5.0041646 |
0.606 |
|
| 2021 |
Perdew JP, Ruzsinszky A, Sun J, Nepal NK, Kaplan AD. Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33472975 DOI: 10.1073/pnas.2017850118 |
0.567 |
|
| 2020 |
Adhikari S, Santra B, Ruan S, Bhattarai P, Nepal NK, Jackson KA, Ruzsinszky A. The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules. The Journal of Chemical Physics. 153: 184303. PMID 33187443 DOI: 10.1063/5.0024776 |
0.317 |
|
| 2020 |
Furness JW, Sengupta N, Ning J, Ruzsinszky A, Sun J. Examining the order-of-limits problem and lattice constant performance of the Tao-Mo functional. The Journal of Chemical Physics. 152: 244112. PMID 32610968 DOI: 10.1063/5.0008014 |
0.417 |
|
| 2020 |
Ruzsinszky A, Nepal NK, Pitarke JM, Perdew JP. Constraint-based wave vector and frequency dependent exchange-correlation kernel of the uniform electron gas Physical Review B. 101. DOI: 10.1103/Physrevb.101.245135 |
0.537 |
|
| 2020 |
Nepal NK, Adhikari S, Neupane B, Ruan S, Neupane S, Ruzsinszky A. Understanding plasmon dispersion in nearly free electron metals: Relevance of exact constraints for exchange-correlation kernels within time-dependent density functional theory Physical Review B. 101. DOI: 10.1103/Physrevb.101.195137 |
0.472 |
|
| 2020 |
Gould T, Ruzsinszky A, Perdew JP. Erratum: Simple self-interaction correction to random-phase-approximation-like correlation energies [Phys. Rev. A 100, 022515 (2019)] Physical Review A. 101. DOI: 10.1103/Physreva.101.059902 |
0.633 |
|
| 2019 |
Yu L, Ruzsinszky A, Yan Q. Chemisorption can Reverse Defect-defect Interaction on Heterogeneous Catalyst Surfaces. The Journal of Physical Chemistry Letters. PMID 31709799 DOI: 10.1021/Acs.Jpclett.9B02681 |
0.328 |
|
| 2019 |
Mezei PD, Ruzsinszky A, Kállay M. Reducing the Many-Electron Self-Interaction Error in the Second-Order Screened Exchange Method. Journal of Chemical Theory and Computation. 15: 6607-6616. PMID 31638791 DOI: 10.1021/Acs.Jctc.9B00672 |
0.429 |
|
| 2019 |
Shahi C, Bhattarai P, Wagle K, Santra B, Schwalbe S, Hahn T, Kortus J, Jackson KA, Peralta JE, Trepte K, Lehtola S, Nepal NK, Myneni H, Neupane B, Adhikari S, ... Ruzsinszky A, et al. Stretched or noded orbital densities and self-interaction correction in density functional theory. The Journal of Chemical Physics. 150: 174102. PMID 31067878 DOI: 10.1063/1.5087065 |
0.635 |
|
| 2019 |
Yu L, Yan Q, Ruzsinszky A. Key role of antibonding electron transfer in bonding on solid surfaces Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.092801 |
0.374 |
|
| 2019 |
Nepal NK, Adhikari S, Bates JE, Ruzsinszky A. Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation Physical Review B. 100. DOI: 10.1103/Physrevb.100.045135 |
0.481 |
|
| 2019 |
Gould T, Ruzsinszky A, Perdew JP. Simple self-interaction correction to random-phase-approximation-like correlation energies Physical Review A. 100. DOI: 10.1103/Physreva.100.022515 |
0.633 |
|
| 2019 |
Olsen T, Patrick CE, Bates JE, Ruzsinszky A, Thygesen KS. Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies Npj Computational Materials. 5. DOI: 10.1038/S41524-019-0242-8 |
0.667 |
|
| 2019 |
Tang H, Tao J, Ruzsinszky A, Perdew JP. van der Waals Correction to the Physisorption of Graphene on Metal Surfaces The Journal of Physical Chemistry C. 123: 13748-13757. DOI: 10.1021/Acs.Jpcc.9B02838 |
0.56 |
|
| 2018 |
Bates JE, Sengupta N, Sensenig J, Ruzsinszky A. Adiabatic connection without coupling constant integration. Journal of Chemical Theory and Computation. PMID 29734803 DOI: 10.1021/Acs.Jctc.8B00067 |
0.675 |
|
| 2018 |
Perdew JP, Ruzsinszky A. Density-functional energy gaps of solids demystified The European Physical Journal B. 91. DOI: 10.1140/Epjb/E2018-90083-Y |
0.612 |
|
| 2018 |
Sengupta N, Bates JE, Ruzsinszky A. From semilocal density functionals to random phase approximation renormalized perturbation theory: A methodological assessment of structural phase transitions Physical Review B. 97. DOI: 10.1103/Physrevb.97.235136 |
0.607 |
|
| 2018 |
Nepal NK, Ruzsinszky A, Bates JE. Rocksalt or cesium chloride: Investigating the relative stability of the cesium halide structures with random phase approximation based methods Physical Review B. 97. DOI: 10.1103/Physrevb.97.115140 |
0.49 |
|
| 2018 |
Bates JE, Sensenig J, Ruzsinszky A. Publisher's Note: Convergence behavior of the random phase approximation renormalized correlation energy [Phys. Rev. B
95
, 195158 (2017)] Physical Review B. 97. DOI: 10.1103/Physrevb.97.039905 |
0.591 |
|
| 2017 |
Yu L, Yan Q, Ruzsinszky A. Negative Poisson's ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides. Nature Communications. 8: 15224. PMID 28541270 DOI: 10.1038/Ncomms15224 |
0.303 |
|
| 2017 |
Buda IG, Lane C, Barbiellini B, Ruzsinszky A, Sun J, Bansil A. Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional. Scientific Reports. 7: 44766. PMID 28333131 DOI: 10.1038/Srep44766 |
0.451 |
|
| 2017 |
Perdew JP, Yang W, Burke K, Yang Z, Gross EK, Scheffler M, Scuseria GE, Henderson TM, Zhang IY, Ruzsinszky A, Peng H, Sun J, Trushin E, Görling A. Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 28265085 DOI: 10.1073/Pnas.1621352114 |
0.587 |
|
| 2017 |
Mezei PD, Csonka GI, Ruzsinszky A, Kállay M. Construction of a Spin-Component Scaled Dual-Hybrid Random Phase Approximation. Journal of Chemical Theory and Computation. 13: 796-803. PMID 28052197 DOI: 10.1021/Acs.Jctc.6B01140 |
0.4 |
|
| 2017 |
Bates JE, Sensenig J, Ruzsinszky A. Convergence behavior of the random phase approximation renormalized correlation energy Physical Review B. 95. DOI: 10.1103/Physrevb.95.195158 |
0.602 |
|
| 2016 |
Bates JE, Mezei PD, Csonka GI, Sun J, Ruzsinszky A. Reference Determinant Dependence of the Random Phase Approximation in 3d Transition Metal Chemistry. Journal of Chemical Theory and Computation. PMID 27996258 DOI: 10.1021/Acs.Jctc.6B00900 |
0.661 |
|
| 2016 |
Sun J, Remsing RC, Zhang Y, Sun Z, Ruzsinszky A, Peng H, Yang Z, Paul A, Waghmare U, Wu X, Klein ML, Perdew JP. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional. Nature Chemistry. 8: 831-6. PMID 27554409 DOI: 10.1038/Nchem.2535 |
0.599 |
|
| 2016 |
Mezei PD, Ruzsinszky A, Csonka GI. Application of a Dual-Hybrid Direct Random Phase Approximation to Water Clusters. Journal of Chemical Theory and Computation. 12: 4222-32. PMID 27500940 DOI: 10.1021/Acs.Jctc.6B00323 |
0.431 |
|
| 2016 |
Yu L, Ruzsinszky A, Perdew JP. Bending Two-Dimensional Materials To Control Charge Localization and Fermi-Level Shift. Nano Letters. PMID 26938458 DOI: 10.1021/Acs.Nanolett.5B05303 |
0.483 |
|
| 2016 |
Perdew JP, Sun J, Ruzsinszky A, Mezei PD, Csonka GI. Why density functionals should not be judged primarily by atomization energies Periodica Polytechnica: Chemical Engineering. 60: 2-7. DOI: 10.3311/Ppch.8356 |
0.618 |
|
| 2016 |
Ruzsinszky A, Constantin LA, Pitarke JM. Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energy Physical Review B. 94. DOI: 10.1103/Physrevb.94.165155 |
0.393 |
|
| 2016 |
Tao J, Mo Y, Tian G, Ruzsinszky A. Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation Physical Review B - Condensed Matter and Materials Physics. 94. DOI: 10.1103/Physrevb.94.085126 |
0.421 |
|
| 2016 |
Bates JE, Laricchia S, Ruzsinszky A. Nonlocal energy-optimized kernel: Recovering second-order exchange in the homogeneous electron gas Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.045119 |
0.679 |
|
| 2015 |
Mezei PD, Csonka GI, Ruzsinszky A. Accurate Complete Basis Set Extrapolation of Direct Random Phase Correlation Energies. Journal of Chemical Theory and Computation. 11: 3961-7. PMID 26574475 DOI: 10.1021/Acs.Jctc.5B00269 |
0.469 |
|
| 2015 |
Mezei PD, Csonka GI, Ruzsinszky A, Kállay M. Construction and application of a new dual-hybrid random phase approximation. Journal of Chemical Theory and Computation. 11: 4615-26. PMID 26574252 DOI: 10.1021/Acs.Jctc.5B00420 |
0.512 |
|
| 2015 |
Mezei PD, Csonka GI, Ruzsinszky A, Sun J. Accurate, Precise, and Efficient Theoretical Methods To Calculate Anion-π Interaction Energies in Model Structures. Journal of Chemical Theory and Computation. 11: 360-71. PMID 26574231 DOI: 10.1021/Ct5008263 |
0.494 |
|
| 2015 |
Ruzsinszky A, Zhang IY, Scheffler M. Insight into organic reactions from the direct random phase approximation and its corrections. The Journal of Chemical Physics. 143: 144115. PMID 26472371 DOI: 10.1063/1.4932306 |
0.349 |
|
| 2015 |
Sun J, Ruzsinszky A, Perdew JP. Strongly Constrained and Appropriately Normed Semilocal Density Functional. Physical Review Letters. 115: 036402. PMID 26230809 DOI: 10.1103/Physrevlett.115.036402 |
0.672 |
|
| 2015 |
Tao J, Fang Y, Hao P, Scuseria GE, Ruzsinszky A, Perdew JP. Van der Waals coefficients beyond the classical shell model. The Journal of Chemical Physics. 142: 024312. PMID 25591358 DOI: 10.1063/1.4905259 |
0.648 |
|
| 2015 |
Sun J, Perdew JP, Ruzsinszky A. Semilocal density functional obeying a strongly tightened bound for exchange. Proceedings of the National Academy of Sciences of the United States of America. 112: 685-9. PMID 25561554 DOI: 10.1073/Pnas.1423145112 |
0.685 |
|
| 2015 |
Garza AJ, Scuseria GE, Ruzsinszky A, Sun J, Perdew JP. The two pillars: density and spin-density functional theories Molecular Physics. 1-4. DOI: 10.1080/00268976.2015.1114165 |
0.631 |
|
| 2015 |
Sun J, Perdew JP, Ruzsinszky A. Semilocal density functional obeying a strongly tightened bound for exchange Proceedings of the National Academy of Sciences of the United States of America. 112: 685-689. DOI: 10.1073/pnas.1423145112 |
0.554 |
|
| 2015 |
Perdew JP, Ruzsinszky A, Sun J, Pederson MR. Paradox of Self-Interaction Correction: How Can Anything So Right Be So Wrong? Advances in Atomic, Molecular and Optical Physics. DOI: 10.1016/Bs.Aamop.2015.06.004 |
0.739 |
|
| 2014 |
Perdew JP, Ruzsinszky A, Sun J, Burke K. Gedanken densities and exact constraints in density functional theory. The Journal of Chemical Physics. 140: 18A533. PMID 24832341 DOI: 10.1063/1.4870763 |
0.651 |
|
| 2014 |
Pederson MR, Ruzsinszky A, Perdew JP. Communication: self-interaction correction with unitary invariance in density functional theory. The Journal of Chemical Physics. 140: 121103. PMID 24697415 DOI: 10.1063/1.4869581 |
0.637 |
|
| 2014 |
Xiao B, Sun J, Ruzsinszky A, Perdew JP. Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutile VO2 Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.085134 |
0.565 |
|
| 2014 |
Pederson MR, Ruzsinszky A, Perdew JP. Communication: Self-interaction correction with unitary invariance in density functional theory Journal of Chemical Physics. 140. DOI: 10.1063/1.4869581 |
0.506 |
|
| 2013 |
Hao P, Sun J, Xiao B, Ruzsinszky A, Csonka GI, Tao J, Glindmeyer S, Perdew JP. Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions. Journal of Chemical Theory and Computation. 9: 355-63. PMID 26589038 DOI: 10.1021/Ct300868X |
0.567 |
|
| 2013 |
Sun J, Xiao B, Fang Y, Haunschild R, Hao P, Ruzsinszky A, Csonka GI, Scuseria GE, Perdew JP. Density functionals that recognize covalent, metallic, and weak bonds. Physical Review Letters. 111: 106401. PMID 25166685 DOI: 10.1103/Physrevlett.111.106401 |
0.626 |
|
| 2013 |
Perdew JP, Ruzsinszky A. Understanding thomas-fermi-like approximations: Averaging over oscillating occupied orbitals Discrete and Continuous Dynamical Systems- Series A. 33: 5319-5325. DOI: 10.3934/Dcds.2013.33.5319 |
0.656 |
|
| 2013 |
Tao J, Perdew JP, Ruzsinszky A. Long-range van der waals interaction International Journal of Modern Physics B. 27. DOI: 10.1142/S0217979213300119 |
0.492 |
|
| 2013 |
Sun J, Xiao B, Fang Y, Haunschild R, Hao P, Ruzsinszky A, Csonka GI, Scuseria GE, Perdew JP. Density functionals that recognize covalent, metallic, and weak bonds Physical Review Letters. 111. DOI: 10.1103/PhysRevLett.111.106401 |
0.494 |
|
| 2013 |
Xiao B, Sun J, Ruzsinszky A, Feng J, Haunschild R, Scuseria GE, Perdew JP. Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.184103 |
0.572 |
|
| 2013 |
Hao P, Sun J, Xiao B, Ruzsinszky A, Csonka GI, Tao J, Glindmeyer S, Perdew JP. Performance of meta-GGA functionals on general main group thermochemistry, kinetics, and noncovalent interactions Journal of Chemical Theory and Computation. 9: 355-363. DOI: 10.1021/ct300868x |
0.44 |
|
| 2012 |
Ruzsinszky A, Sun J, Xiao B, Csonka GI. A meta-GGA Made Free of the Order of Limits Anomaly. Journal of Chemical Theory and Computation. 8: 2078-87. PMID 26593840 DOI: 10.1021/Ct300269U |
0.472 |
|
| 2012 |
Ruzsinszky A, Perdew JP, Tao J, Csonka GI, Pitarke JM. Van der waals coefficients for nanostructures: fullerenes defy conventional wisdom. Physical Review Letters. 109: 233203. PMID 23368198 DOI: 10.1103/Physrevlett.109.233203 |
0.531 |
|
| 2012 |
Perdew JP, Tao J, Hao P, Ruzsinszky A, Csonka GI, Pitarke JM. Spherical-shell model for the vanderWaals coefficients between fullerenes and/or nearly spherical nanoclusters Journal of Physics Condensed Matter. 24. PMID 23032569 DOI: 10.1088/0953-8984/24/42/424207 |
0.547 |
|
| 2012 |
Sun J, Xiao B, Ruzsinszky A. Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation. The Journal of Chemical Physics. 137: 051101. PMID 22894323 DOI: 10.1063/1.4742312 |
0.525 |
|
| 2012 |
Tao J, Perdew JP, Ruzsinszky A. Accurate van der Waals coefficients from density functional theory. Proceedings of the National Academy of Sciences of the United States of America. 109: 18-21. PMID 22205765 DOI: 10.1073/Pnas.1118245108 |
0.595 |
|
| 2012 |
Ruzsinszky A, Perdew JP, Tao J, Csonka GI, Pitarke JM. Van der waals coefficients for nanostructures: Fullerenes defy conventional wisdom Physical Review Letters. 109. DOI: 10.1103/PhysRevLett.109.233203 |
0.412 |
|
| 2012 |
Xiao B, Sun J, Ruzsinszky A, Feng J, Perdew JP. Structural phase transitions in Si and SiO 2 crystals via the random phase approximation Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.094109 |
0.516 |
|
| 2012 |
Perdew JP, Ruzsinszky A, Sun J, Glindmeyer S, Csonka GI. Van der Waals interaction as a summable asymptotic series Physical Review a - Atomic, Molecular, and Optical Physics. 86. DOI: 10.1103/Physreva.86.062714 |
0.587 |
|
| 2012 |
Tao J, Perdew JP, Ruzsinszky A. Accurate van der Waals coefficients from density functional theory Proceedings of the National Academy of Sciences of the United States of America. 109: 18-21. DOI: 10.1073/pnas.1118245108 |
0.539 |
|
| 2011 |
Ruzsinszky A, Perdew JP, Csonka GI. A simple but fully nonlocal correction to the random phase approximation. The Journal of Chemical Physics. 134: 114110. PMID 21428610 DOI: 10.1063/1.3569483 |
0.642 |
|
| 2011 |
Perdew JP, Ruzsinszky A, Csonka GI, Constantin LA, Sun J. Erratum: Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry [Phys. Rev. Lett.103, 026403 (2009)] Physical Review Letters. 106. DOI: 10.1103/Physrevlett.106.179902 |
0.53 |
|
| 2011 |
Sun J, Marsman M, Csonka GI, Ruzsinszky A, Hao P, Kim YS, Kresse G, Perdew JP. Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.035117 |
0.566 |
|
| 2011 |
Sun J, Marsman M, Ruzsinszky A, Kresse G, Perdew JP. Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.121410 |
0.615 |
|
| 2011 |
Ruzsinszky A, Perdew JP, Csonka GI. A simple but fully nonlocal correction to the random phase approximation Journal of Chemical Physics. 134. DOI: 10.1063/1.3569483 |
0.43 |
|
| 2011 |
Ruzsinszky A, Perdew JP. Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles Computational and Theoretical Chemistry. 963: 2-6. DOI: 10.1016/J.Comptc.2010.09.002 |
0.606 |
|
| 2010 |
Ruzsinszky A, Perdew JP, Csonka GI. The RPA Atomization Energy Puzzle. Journal of Chemical Theory and Computation. 6: 127-134. PMID 26614325 DOI: 10.1021/Ct900518K |
0.667 |
|
| 2010 |
Perdew JP, Ruzsinszky A. Density functional theory of electronic structure: A short course for mineralogists and geophysicists Reviews in Mineralogy and Geochemistry. 71: 1-18. DOI: 10.2138/Rmg.2010.71.1 |
0.595 |
|
| 2010 |
Tao J, Perdew JP, Ruzsinszky A. Long-range van der Waals attraction and alkali-metal lattice constants Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.233102 |
0.472 |
|
| 2010 |
Ruzsinszky A, Perdew JP, Csonka GI. The RPA atomization energy puzzle Journal of Chemical Theory and Computation. 6: 127-134. DOI: 10.1021/ct900518k |
0.494 |
|
| 2010 |
Csonka GI, Perdew JP, Ruzsinszky A. Global hybrid functionals: A look at the engine under the hood Journal of Chemical Theory and Computation. 6: 3688-3703. DOI: 10.1021/Ct100488V |
0.64 |
|
| 2010 |
Perdew JP, Ruzsinszky A. Fourteen easy lessons in density functional theory International Journal of Quantum Chemistry. 110: 2801-2807. DOI: 10.1002/Qua.22829 |
0.573 |
|
| 2009 |
Perdew JP, Ruzsinszky A, Constantin LA, Sun J, Csonka GI. Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed. Journal of Chemical Theory and Computation. 5: 902-908. PMID 26609599 DOI: 10.1021/Ct800531S |
0.667 |
|
| 2009 |
Ruzsinszky A, Csonka GI, Scuseria GE. Regularized Gradient Expansion for Atoms, Molecules, and Solids. Journal of Chemical Theory and Computation. 5: 763-769. PMID 26609581 DOI: 10.1021/Ct8005369 |
0.509 |
|
| 2009 |
Perdew JP, Ruzsinszky A, Csonka GI, Constantin LA, Sun J. Workhorse semilocal density functional for condensed matter physics and quantum chemistry. Physical Review Letters. 103: 026403. PMID 19659225 DOI: 10.1103/Physrevlett.103.026403 |
0.676 |
|
| 2009 |
Perdew JP, Ruzsinszky A, Csonka GI, Constantin LA, Sun J. Workhorse semilocal density functional for condensed matter physics and quantum chemistry Physical Review Letters. 103. DOI: 10.1103/PhysRevLett.103.026403 |
0.464 |
|
| 2009 |
Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X, Burke K. Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)] Physical Review Letters. 102. DOI: 10.1103/Physrevlett.102.039902 |
0.555 |
|
| 2009 |
Constantin LA, Ruzsinszky A, Perdew JP. Exchange-correlation energy functional based on the Airy-gas reference system Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.035125 |
0.605 |
|
| 2009 |
Csonka GI, Perdew JP, Ruzsinszky A, Philipsen PHT, Lebègue S, Paier J, Vydrov OA, Ángyán JG. Assessing the performance of recent density functionals for bulk solids Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.155107 |
0.625 |
|
| 2009 |
Constantin LA, Ruzsinszky A. Kinetic energy density functionals from the Airy gas with an application to the atomization kinetic energies of molecules Physical Review B. 79. DOI: 10.1103/Physrevb.79.115117 |
0.521 |
|
| 2009 |
Perdew JP, Ruzsinszky A, Constantin LA, Sun J, Csonka GI. Some fundamental issues in ground-state density functional theory: A guide for the perplexed Journal of Chemical Theory and Computation. 5: 902-908. DOI: 10.1021/ct800531s |
0.509 |
|
| 2008 |
Csonka GI, Ruzsinszky A, Perdew JP, Grimme S. Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory. Journal of Chemical Theory and Computation. 4: 888-91. PMID 26621229 DOI: 10.1021/Ct800003N |
0.638 |
|
| 2008 |
Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X, Burke K. Restoring the density-gradient expansion for exchange in solids and surfaces. Physical Review Letters. 100: 136406. PMID 18517979 DOI: 10.1103/Physrevlett.100.136406 |
0.619 |
|
| 2008 |
Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X, Burke K. Perdew et al. Reply: Physical Review Letters. 101. DOI: 10.1103/Physrevlett.101.239702 |
0.404 |
|
| 2008 |
Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X, Burke K. Restoring the density-gradient expansion for exchange in solids and surfaces Physical Review Letters. 100. DOI: 10.1103/PhysRevLett.100.136406 |
0.489 |
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| 2008 |
Ruzsinszky A, Perdew JP, Csonka GI. Simple charge-transfer model to explain the electrical response of hydrogen chains Physical Review a - Atomic, Molecular, and Optical Physics. 78. DOI: 10.1103/Physreva.78.022513 |
0.435 |
|
| 2008 |
Ruzsinszky A, Perdew JP, Csonka GI, Scuseria GE, Vydrov OA. Understanding and correcting the self-interaction error in the electrical response of hydrogen chains Physical Review a - Atomic, Molecular, and Optical Physics. 77. DOI: 10.1103/Physreva.77.060502 |
0.567 |
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| 2008 |
Tao J, Perdew JP, Ruzsinszky A, Scuseria GE, Csonka GI, Staroverov VN. Erratum: Meta-generalized gradient approximation: Non-empirical construction and performance of a density functional (Philosophical Magazine 87:7 (1017-1084)) Philosophical Magazine. 88: 277-278. DOI: 10.1080/14786430701874943 |
0.588 |
|
| 2008 |
Csonka GI, Ruzsinszky A, Perdew JP, Grimme S. Improved description of stereoelectronic effects in hydrocarbons using semilocal density functional theory Journal of Chemical Theory and Computation. 4: 888-891. DOI: 10.1021/ct800003n |
0.522 |
|
| 2007 |
Csonka GI, Vydrov OA, Scuseria GE, Ruzsinszky A, Perdew JP. Diminished gradient dependence of density functionals: constraint satisfaction and self-interaction correction. The Journal of Chemical Physics. 126: 244107. PMID 17614537 DOI: 10.1063/1.2743985 |
0.659 |
|
| 2007 |
Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE. 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. 126: 104102. PMID 17362056 DOI: 10.1063/1.2566637 |
0.597 |
|
| 2007 |
Perdew JP, Ruzsinszky A, Tao J, Csonka GI, Scuseria GE. One-parameter optimization of a nonempirical meta-generalized-gradient- approximation for the exchange-correlation energy Physical Review a - Atomic, Molecular, and Optical Physics. 76. DOI: 10.1103/Physreva.76.042506 |
0.636 |
|
| 2007 |
Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Staroverov VN, Tao J. Exchange and correlation in open systems of fluctuating electron number Physical Review a - Atomic, Molecular, and Optical Physics. 76. DOI: 10.1103/Physreva.76.040501 |
0.64 |
|
| 2007 |
Tao J, Perdew JP, Ruzsinszky A, Scuseria GE, Csonka GI, Staroverov VN. Meta-generalized gradient approximation: Non-empirical construction and performance of a density functional Philosophical Magazine. 87: 1071-1084. DOI: 10.1080/14786430601021660 |
0.67 |
|
| 2007 |
Csonka GI, Vydrov OA, Scuseria GE, Ruzsinszky A, Perdew JP. Diminished gradient dependence of density functionals: Constraint satisfaction and self-interaction correction Journal of Chemical Physics. 126. DOI: 10.1063/1.2743985 |
0.526 |
|
| 2007 |
Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE. Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, Li H+, and Ne2+ Journal of Chemical Physics. 126. DOI: 10.1063/1.2566637 |
0.487 |
|
| 2006 |
Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE. Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals. The Journal of Chemical Physics. 125: 194112. PMID 17129094 DOI: 10.1063/1.2387954 |
0.615 |
|
| 2006 |
Vydrov OA, Scuseria GE, Perdew JP, Ruzsinszky A, Csonka GI. Scaling down the Perdew-Zunger self-interaction correction in many-electron regions. The Journal of Chemical Physics. 124: 94108. PMID 16526846 DOI: 10.1063/1.2176608 |
0.629 |
|
| 2006 |
Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE. Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals Journal of Chemical Physics. 125. DOI: 10.1063/1.2387954 |
0.523 |
|
| 2006 |
Vydrov OA, Scuseria GE, Perdew JP, Ruzsinszky A, Csonka GI. Scaling down the Perdew-Zunger self-interaction correction in many-electron regions Journal of Chemical Physics. 124. DOI: 10.1063/1.2176608 |
0.425 |
|
| 2005 |
Csonka GI, Ruzsinszky A, Perdew JP. Proper gaussian basis sets for density functional studies of water dimers and trimers. The Journal of Physical Chemistry. B. 109: 21471-5. PMID 16853784 DOI: 10.1021/Jp055443+ |
0.615 |
|
| 2005 |
Csonka GI, Ruzsinszky A, Perdew JP. Estimation, computation, and experimental correction of molecular zero-point vibrational energies. The Journal of Physical Chemistry. A. 109: 6779-89. PMID 16834032 DOI: 10.1021/Jp0519464 |
0.565 |
|
| 2005 |
Ruzsinszky A, Perdew JP, Csonka GI. Binding energy curves from nonempirical density functionals II. van der Waals bonds in rare-gas and alkaline-earth diatomics. The Journal of Physical Chemistry. A. 109: 11015-21. PMID 16331945 DOI: 10.1021/Jp053905D |
0.642 |
|
| 2005 |
Ruzsinszky A, Perdew JP, Csonka GI. Binding energy curves from nonempirical density functionals. I. Covalent bonds in closed-shell and radical molecules. The Journal of Physical Chemistry. A. 109: 11006-14. PMID 16331944 DOI: 10.1021/Jp0534479 |
0.585 |
|
| 2005 |
Perdew JP, Ruzsinszky A, Tao J, Staroverov VN, Scuseria GE, Csonka GI. Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits. The Journal of Chemical Physics. 123: 62201. PMID 16122287 DOI: 10.1063/1.1904565 |
0.663 |
|
| 2005 |
Perdew JP, Ruzsinszky A, Tao J, Staroverov VN, Scuseria GE, Csonka GI. Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits Journal of Chemical Physics. 123. DOI: 10.1063/1.1904565 |
0.486 |
|
| 2005 |
Csonka GI, Ruzsinszky A, Perdew JP. Proper Gaussian basis sets for density functional studies of water dimers and trimers Journal of Physical Chemistry B. 109: 21471-21475. DOI: 10.1021/jp055443+ |
0.49 |
|
| 2005 |
Ruzsinszky A, Perdew JP, Csonka GI. Binding energy curves from nonempirical density functionals II. van der Waals bonds in rare-gas and alkaline-earth diatomics Journal of Physical Chemistry A. 109: 11015-11021. DOI: 10.1021/jp053905d |
0.521 |
|
| 2005 |
Ruzsinszky A, Perdew JP, Csonka GI. Binding energy curves from nonempirical density functionals. I. Covalent bonds in closed-shell and radical molecules Journal of Physical Chemistry A. 109: 11006-11014. DOI: 10.1021/jp0534479 |
0.549 |
|
| 2005 |
Csonka GI, Ruzsinszky A, Perdew JP. Estimation, Computation, and Experimental Correction of Molecular Zero-Point Vibrational Energies Journal of Physical Chemistry A. 109: 6779-6789. DOI: 10.1021/jp0519464 |
0.446 |
|
| 2005 |
Csonka GI, Ruzsinszky A, Tao J, Perdew JP. Energies of organic molecules and atoms in density functional theory International Journal of Quantum Chemistry. 101: 505-511. DOI: 10.1002/Qua.20305 |
0.651 |
|
| 2003 |
Ruzsinszky A, Csonka GI. Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial Charges for Compounds Containing Si, S, and Cl Atoms The Journal of Physical Chemistry A. 107: 8687-8695. DOI: 10.1021/Jp0343990 |
0.403 |
|
| 2003 |
Ruzsinszky A, Kristyán S, Margitfalvi JL, Csonka GI. Rapid Estimation of Zero-Point Energies of Molecules Using Hartree−Fock Atomic Partial Charges The Journal of Physical Chemistry A. 107: 1833-1839. DOI: 10.1021/Jp027144F |
0.41 |
|
| 2003 |
Ruzsinszky A, Van Alsenoy C, Csonka GI. Implicit Zero-Point Vibration Energy and Thermal Corrections in Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial Charges The Journal of Physical Chemistry A. 107: 736-744. DOI: 10.1021/Jp026234H |
0.427 |
|
| 2002 |
Ruzsinszky A, Van Alsenoy C, Csonka GI. Optimal Selection of Partial Charge Calculation Method for Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy The Journal of Physical Chemistry A. 106: 12139-12150. DOI: 10.1021/Jp026913S |
0.373 |
|
| 2002 |
Csonka GI, Ruzsinszky A, Oláh J, Alsenoy CVV. Organizing atomic partial charges into a database Journal of Molecular Structure-Theochem. 589: 1-5. DOI: 10.1016/S0166-1280(02)00297-X |
0.345 |
|
| 2001 |
Kristyán S, Ruzsinszky A, Csonka GI. Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree−Fock Results The Journal of Physical Chemistry A. 105: 1926-1933. DOI: 10.1021/Jp0018192 |
0.454 |
|
| 2001 |
Ruzsinszky A, Csonka GI, Kristy�n S. The performance of the rapid estimation of basis set error and correlation energy from partial charges method on new molecules of the G3/99 test set Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 106: 404-411. DOI: 10.1007/S002140100290 |
0.399 |
|
| 2001 |
Kristyán S, Ruzsinszky A, Csonka GI. Accurate thermochemistry from corrected Hartree-Fock results: rapid estimation of nearly experimental quality total energy using the small 6-31G(d) basis set Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 106: 319-328. DOI: 10.1007/S002140100282 |
0.45 |
|
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