John P Perdew
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Explore the profile of John P Perdew including associated specialties, affiliations and a list of published articles.
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94
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2812
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Recent Articles
1.
Maniar R, Shukla P, Johnson J, Jackson K, Perdew J
Proc Natl Acad Sci U S A
. 2025 Mar;
122(10):e2418305122.
PMID: 40053359
To accurately describe the energetics of transition metal systems, density functional approximations (DFAs) must provide a balanced description of s- and d- electrons. One measure of this is the sd...
2.
Shahi C, Maniar R, Ning J, Csonka G, Perdew J, Ruzsinszky A
J Phys Chem A
. 2024 Sep;
128(40):8628-8634.
PMID: 39329455
Are the vertical ionization energies from a bound electronic system, initially in its ground state, equal to minus the corresponding exact Kohn-Sham orbital energies of density functional theory (DFT)? This...
3.
Kaplan A, Shahi C, Sah R, Bhetwal P, Kanungo B, Gavini V, et al.
J Chem Theory Comput
. 2024 Jun;
20(13):5517-5527.
PMID: 38937987
Bolstered by recent calculations of exact functional-driven errors (FEs) and density-driven errors (DEs) of semilocal density functionals in the water dimer binding energy [Kanungo, B. 2024, 15, 323-328], we investigate...
4.
Maniar R, Withanage K, Shahi C, Kaplan A, Perdew J, Pederson M
J Chem Phys
. 2024 Apr;
160(14).
PMID: 38587222
Density functional approximations to the exchange-correlation energy can often identify strongly correlated systems and estimate their energetics through energy-minimizing symmetry-breaking. In particular, the binding energy curve of the strongly correlated...
5.
Zhang Y, Ke D, Wu J, Zhang C, Hou L, Lin B, et al.
J Chem Phys
. 2024 Apr;
160(13).
PMID: 38557836
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase, characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 K. This transition is...
6.
Ning J, Lane C, Barbiellini B, Markiewicz R, Bansil A, Ruzsinszky A, et al.
J Chem Phys
. 2024 Feb;
160(6).
PMID: 38341785
The enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insights have long been hindered due to the lack of...
7.
Perdew J
J Chem Phys
. 2024 Jan;
160(1).
PMID: 38180261
Because of an acquired obsession to understand as much as possible in a limited but important area of science and because of optimism, luck, and help from others, my life...
8.
Kanungo B, Kaplan A, Shahi C, Gavini V, Perdew J
J Phys Chem Lett
. 2024 Jan;
15(1):323-328.
PMID: 38170179
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally efficient semilocal approximations for the exchange-correlation energy. The accuracy of a semilocal density functional approximation is...
9.
Kothakonda M, Kaplan A, Isaacs E, Bartel C, Furness J, Ning J, et al.
ACS Mater Au
. 2023 Dec;
3(2):102-111.
PMID: 38089726
A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The rSCAN revision of the strongly...
10.
Kaplan A, Levy M, Perdew J
Annu Rev Phys Chem
. 2023 Jan;
74:193-218.
PMID: 36696591
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin densities of real interacting electrons in a static external potential. In practice, the exact density...