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Items: 42

1.

Stretched or noded orbital densities and self-interaction correction in density functional theory.

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, Yamamoto Y, Baruah T, Zope RR, Perdew JP.

J Chem Phys. 2019 May 7;150(17):174102. doi: 10.1063/1.5087065.

PMID:
31067878
2.

Adiabatic Connection without Coupling Constant Integration.

Bates JE, Sengupta N, Sensenig J, Ruzsinszky A.

J Chem Theory Comput. 2018 Jun 12;14(6):2979-2990. doi: 10.1021/acs.jctc.8b00067. Epub 2018 May 21.

PMID:
29734803
3.

Negative Poisson's ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides.

Yu L, Yan Q, Ruzsinszky A.

Nat Commun. 2017 May 25;8:15224. doi: 10.1038/ncomms15224.

4.

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional.

Buda IG, Lane C, Barbiellini B, Ruzsinszky A, Sun J, Bansil A.

Sci Rep. 2017 Mar 23;7:44766. doi: 10.1038/srep44766.

5.

Understanding band gaps of solids in generalized Kohn-Sham theory.

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.

Proc Natl Acad Sci U S A. 2017 Mar 14;114(11):2801-2806. doi: 10.1073/pnas.1621352114. Epub 2017 Mar 6.

6.

Construction of a Spin-Component Scaled Dual-Hybrid Random Phase Approximation.

Mezei PD, Csonka GI, Ruzsinszky A, Kállay M.

J Chem Theory Comput. 2017 Feb 14;13(2):796-803. doi: 10.1021/acs.jctc.6b01140. Epub 2017 Jan 18.

PMID:
28052197
7.

Reference Determinant Dependence of the Random Phase Approximation in 3d Transition Metal Chemistry.

Bates JE, Mezei PD, Csonka GI, Sun J, Ruzsinszky A.

J Chem Theory Comput. 2017 Jan 10;13(1):100-109. doi: 10.1021/acs.jctc.6b00900. Epub 2016 Dec 20.

PMID:
27996258
8.

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

Sun J, Remsing RC, Zhang Y, Sun Z, Ruzsinszky A, Peng H, Yang Z, Paul A, Waghmare U, Wu X, Klein ML, Perdew JP.

Nat Chem. 2016 Sep;8(9):831-6. doi: 10.1038/nchem.2535. Epub 2016 Jun 13.

PMID:
27554409
9.

Application of a Dual-Hybrid Direct Random Phase Approximation to Water Clusters.

Mezei PD, Ruzsinszky A, Csonka GI.

J Chem Theory Comput. 2016 Sep 13;12(9):4222-32. doi: 10.1021/acs.jctc.6b00323. Epub 2016 Aug 29.

PMID:
27500940
10.

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

Yu L, Ruzsinszky A, Perdew JP.

Nano Lett. 2016 Apr 13;16(4):2444-9. doi: 10.1021/acs.nanolett.5b05303. Epub 2016 Mar 7.

PMID:
26938458
11.

Accurate Complete Basis Set Extrapolation of Direct Random Phase Correlation Energies.

Mezei PD, Csonka GI, Ruzsinszky A.

J Chem Theory Comput. 2015 Aug 11;11(8):3961-7. doi: 10.1021/acs.jctc.5b00269. Epub 2015 Jul 7.

PMID:
26574475
12.

Construction and application of a new dual-hybrid random phase approximation.

Mezei PD, Csonka GI, Ruzsinszky A, Kállay M.

J Chem Theory Comput. 2015 Oct 13;11(10):4615-26. doi: 10.1021/acs.jctc.5b00420. Epub 2015 Sep 11.

PMID:
26574252
13.

Accurate, precise, and efficient theoretical methods to calculate anion-π interaction energies in model structures.

Mezei PD, Csonka GI, Ruzsinszky A, Sun J.

J Chem Theory Comput. 2015 Jan 13;11(1):360-71. doi: 10.1021/ct5008263. Epub 2014 Dec 9.

PMID:
26574231
14.

Insight into organic reactions from the direct random phase approximation and its corrections.

Ruzsinszky A, Zhang IY, Scheffler M.

J Chem Phys. 2015 Oct 14;143(14):144115. doi: 10.1063/1.4932306.

PMID:
26472371
15.

Strongly Constrained and Appropriately Normed Semilocal Density Functional.

Sun J, Ruzsinszky A, Perdew JP.

Phys Rev Lett. 2015 Jul 17;115(3):036402. Epub 2015 Jul 14.

PMID:
26230809
16.

Van der Waals coefficients beyond the classical shell model.

Tao J, Fang Y, Hao P, Scuseria GE, Ruzsinszky A, Perdew JP.

J Chem Phys. 2015 Jan 14;142(2):024312. doi: 10.1063/1.4905259.

PMID:
25591358
17.

Semilocal density functional obeying a strongly tightened bound for exchange.

Sun J, Perdew JP, Ruzsinszky A.

Proc Natl Acad Sci U S A. 2015 Jan 20;112(3):685-9. doi: 10.1073/pnas.1423145112. Epub 2015 Jan 5.

18.

Density functionals that recognize covalent, metallic, and weak bonds.

Sun J, Xiao B, Fang Y, Haunschild R, Hao P, Ruzsinszky A, Csonka GI, Scuseria GE, Perdew JP.

Phys Rev Lett. 2013 Sep 6;111(10):106401. Epub 2013 Sep 4.

PMID:
25166685
19.

Gedanken densities and exact constraints in density functional theory.

Perdew JP, Ruzsinszky A, Sun J, Burke K.

J Chem Phys. 2014 May 14;140(18):18A533. doi: 10.1063/1.4870763.

20.

Communication: self-interaction correction with unitary invariance in density functional theory.

Pederson MR, Ruzsinszky A, Perdew JP.

J Chem Phys. 2014 Mar 28;140(12):121103. doi: 10.1063/1.4869581.

PMID:
24697415
21.

Van der waals coefficients for nanostructures: fullerenes defy conventional wisdom.

Ruzsinszky A, Perdew JP, Tao J, Csonka GI, Pitarke JM.

Phys Rev Lett. 2012 Dec 7;109(23):233203. Epub 2012 Dec 5.

PMID:
23368198
22.

Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions.

Hao P, Sun J, Xiao B, Ruzsinszky A, Csonka GI, Tao J, Glindmeyer S, Perdew JP.

J Chem Theory Comput. 2013 Jan 8;9(1):355-63. doi: 10.1021/ct300868x. Epub 2012 Nov 13.

PMID:
26589038
23.

Spherical-shell model for the van der Waals coefficients between fullerenes and/or nearly spherical nanoclusters.

Perdew JP, Tao J, Hao P, Ruzsinszky A, Csonka GI, Pitarke JM.

J Phys Condens Matter. 2012 Oct 24;24(42):424207. doi: 10.1088/0953-8984/24/42/424207. Epub 2012 Oct 3.

PMID:
23032569
24.

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

Sun J, Xiao B, Ruzsinszky A.

J Chem Phys. 2012 Aug 7;137(5):051101. doi: 10.1063/1.4742312.

PMID:
22894323
25.

A meta-GGA Made Free of the Order of Limits Anomaly.

Ruzsinszky A, Sun J, Xiao B, Csonka GI.

J Chem Theory Comput. 2012 Jun 12;8(6):2078-87. doi: 10.1021/ct300269u. Epub 2012 May 23.

PMID:
26593840
26.

Accurate van der Waals coefficients from density functional theory.

Tao J, Perdew JP, Ruzsinszky A.

Proc Natl Acad Sci U S A. 2012 Jan 3;109(1):18-21. doi: 10.1073/pnas.1118245108. Epub 2011 Dec 28.

27.

A simple but fully nonlocal correction to the random phase approximation.

Ruzsinszky A, Perdew JP, Csonka GI.

J Chem Phys. 2011 Mar 21;134(11):114110. doi: 10.1063/1.3569483.

PMID:
21428610
28.

The RPA Atomization Energy Puzzle.

Ruzsinszky A, Perdew JP, Csonka GI.

J Chem Theory Comput. 2010 Jan 12;6(1):127-34. doi: 10.1021/ct900518k. Epub 2009 Nov 23.

PMID:
26614325
29.

Workhorse semilocal density functional for condensed matter physics and quantum chemistry.

Perdew JP, Ruzsinszky A, Csonka GI, Constantin LA, Sun J.

Phys Rev Lett. 2009 Jul 10;103(2):026403. Epub 2009 Jul 10. Erratum in: Phys Rev Lett. 2011 Apr 29;106(17):179902.

PMID:
19659225
30.

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

Perdew JP, Ruzsinszky A, Constantin LA, Sun J, Csonka GI.

J Chem Theory Comput. 2009 Apr 14;5(4):902-8. doi: 10.1021/ct800531s. Epub 2009 Mar 2.

PMID:
26609599
31.

Regularized Gradient Expansion for Atoms, Molecules, and Solids.

Ruzsinszky A, Csonka GI, Scuseria GE.

J Chem Theory Comput. 2009 Apr 14;5(4):763-9. doi: 10.1021/ct8005369.

PMID:
26609581
32.

Restoring the density-gradient expansion for exchange in solids and surfaces.

Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X, Burke K.

Phys Rev Lett. 2008 Apr 4;100(13):136406. Epub 2008 Apr 4. Erratum in: Phys Rev Lett. 2009 Jan 23;102(3):039902.

PMID:
18517979
33.

Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory.

Csonka GI, Ruzsinszky A, Perdew JP, Grimme S.

J Chem Theory Comput. 2008 Jun;4(6):888-91. doi: 10.1021/ct800003n.

PMID:
26621229
34.

Diminished gradient dependence of density functionals: constraint satisfaction and self-interaction correction.

Csonka GI, Vydrov OA, Scuseria GE, Ruzsinszky A, Perdew JP.

J Chem Phys. 2007 Jun 28;126(24):244107.

PMID:
17614537
35.

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

Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE.

J Chem Phys. 2007 Mar 14;126(10):104102.

PMID:
17362056
36.

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

Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE.

J Chem Phys. 2006 Nov 21;125(19):194112.

PMID:
17129094
37.

Proper gaussian basis sets for density functional studies of water dimers and trimers.

Csonka GI, Ruzsinszky A, Perdew JP.

J Phys Chem B. 2005 Nov 24;109(46):21471-5.

PMID:
16853784
38.

Estimation, computation, and experimental correction of molecular zero-point vibrational energies.

Csonka GI, Ruzsinszky A, Perdew JP.

J Phys Chem A. 2005 Aug 4;109(30):6779-89.

PMID:
16834032
39.

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

Vydrov OA, Scuseria GE, Perdew JP, Ruzsinszky A, Csonka GI.

J Chem Phys. 2006 Mar 7;124(9):94108.

PMID:
16526846
40.

Binding energy curves from nonempirical density functionals II. van der Waals bonds in rare-gas and alkaline-earth diatomics.

Ruzsinszky A, Perdew JP, Csonka GI.

J Phys Chem A. 2005 Dec 8;109(48):11015-21.

PMID:
16331945
41.

Binding energy curves from nonempirical density functionals. I. Covalent bonds in closed-shell and radical molecules.

Ruzsinszky A, Perdew JP, Csonka GI.

J Phys Chem A. 2005 Dec 8;109(48):11006-14.

PMID:
16331944
42.

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

Perdew JP, Ruzsinszky A, Tao J, Staroverov VN, Scuseria GE, Csonka GI.

J Chem Phys. 2005 Aug 8;123(6):62201.

PMID:
16122287

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