Article
Multidisciplinary Sciences
Kamal Sharkasa, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra R. Zope, Tunna Baruah, Koblar A. Jackson, John P. Perdew, Juan E. Peralta
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2020)
Article
Chemistry, Physical
Kushantha P. K. Withanage, Puskar Bhattarai, Juan E. Peralta, Rajendra R. Zope, Tunna Baruah, John P. Perdew, Koblar A. Jackson
Summary: The Perdew-Zunger self-interaction correction (PZ-SIC) improves calculated properties to align with experimental or high-level quantum chemistry results, but often leads to over-corrections. Various scaled-down versions, including recent local scaling approaches, have been proposed to address this issue. These methods depend on the charge density character at each point to restore the behavior of the exact functional.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Duyen B. Nguyen, Mark R. Pederson, John P. Perdew, Koblar A. Jackson, Juan E. Peralta
Summary: In this study, a novel method called quick-FOD is proposed, implemented, and tested for automatically initializing Fermi orbital descriptors (FODs). Quick-FOD successfully reproduces FOD arrangements qualitatively consistent with Lewis theory and full-fledged FLOSIC calculations.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Kushantha P. K. Withanage, Kamal Sharkas, J. Karl Johnson, John P. Perdew, Juan E. Peralta, Koblar A. Jackson
Summary: This study reveals that density functional theory-based descriptions may lead to overestimation of adsorption energies, but the errors can be significantly reduced by introducing self-interaction corrections.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, Duyen B. Nguyen, Juan E. Peralta, Tunna Baruah, Rajendra R. Zope
Summary: This study examines the impact of reducing self-interaction correction on the evaluation of magnetic exchange coupling constants. The results show that the local scaling method performs better than other methods for complex organic systems and chlorocuprates, indicating the importance of self-interaction correction in accurately predicting magnetic exchange couplings.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Inorganic & Nuclear
Ashlyn R. Hale, Megan E. Lott, Juan E. Peralta, Dolos Foguet-Albiol, Khalil A. Abboud, George Christou
Summary: This article reports on the synthesis, structure, and magnetic properties of three related iron(III)-oxo clusters. The study reveals that all the complexes exhibit dominant antiferromagnetic coupling, and the ground-state spins of the molecules were determined through calculations and a magnetostructural correlation.
INORGANIC CHEMISTRY
(2022)
Article
Physics, Condensed Matter
V Petkov, J. E. Peralta, B. Aoun, Y. Ren
Summary: In this study, the complex charge density wave (CDW) phases of layered 1T-TaS2 were explored using x-ray pair distribution function (PDF) analysis and computer modeling. The structure models obtained capture the atomic-level features and can be used for electronic structure calculations. The results confirm the presence of star-of-David (SD) like clusters of Ta atoms in the high-temperature incommensurate (IC) CDW phase and show that the low-temperature commensurate (C) CDW phase expands upon cooling, reducing lattice strain. Furthermore, the C-CDW phase maintains the stacking sequence of Ta-S layers observed in the room temperature, nearly commensurate (NC) CDW phase. The DFT calculations based on the PDF refined model indicate that bulk C-CDW 1T-TaS2 retains the insulating state of individual layers of SD clusters, supporting the Mott physics description of the metal-to-insulator (NC-CDW to C-CDW) phase transition in 1T-TaS2. This work emphasizes the importance of precise crystal structure models in determining the electronic phases of complex materials.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Multidisciplinary Sciences
Sudipto Chakrabarti, Ayelet Vilan, Gai Deutch, Annabelle Oz, Oded Hod, Juan E. Peralta, Oren Tal
Summary: When reducing materials to the nanoscale, magnetic properties can emerge due to structural variations. This study demonstrates the reverse effect, where the structure of nanomaterials is controlled by magnetic manipulations. The results show that the applied magnetic field direction affects the interatomic distance and length of nanowires, suggesting that magnetic fields can control the atomistic structure of different nanomaterials during their formation.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Lucas E. Aebersold, Ashlyn R. Hale, George Christou, Juan E. Peralta
Summary: This study evaluates the potential of the Green's function approximation in predicting isotropic magnetic exchange couplings and reproducing energy differences in transition metal complexes. Results show mixed performance of the Green's function approach, with varying accuracy for different types of complexes. While the method works well for weaker dinuclear couplings, it may inaccurately predict couplings for stronger dinuclear complexes and polynuclear NiII complexes. Overall, the evaluation of exchange couplings from local rigid magnetization rotations offers a promising alternative to energy difference methods but requires further improvements for quantitative agreement.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Isaiah A. Moses, Veronica Barone, Juan E. Peralta
Summary: This work focuses on using crystalline materials databases and machine learning models to explore the chemical space of materials for energy storage applications. By screening inorganic materials from existing databases, the researchers built a new database of electrode materials and developed an efficient protocol for data mining and screening. The expanded battery dataset was then used to build deep neural network models that accurately predict average voltages and percentage volume changes upon charging and discharging.
JOURNAL OF POWER SOURCES
(2022)
Article
Chemistry, Inorganic & Nuclear
Ashlyn R. Hale, Lucas E. Aebersold, Juan E. Peralta, Dolos Foguet-Albiol, Khalil A. Abboud, George Christou
Summary: The synthesis, structure, and magnetic properties of [Fe7O3((O2CBu)-Bu-t)(9)(mda)(3)(H2O)(3)] (1) are reported. The ground state spin and exchange parameters of the compound were determined using experimental and theoretical methods, and the frustration effects of spin were explained.
Article
Chemistry, Physical
Juan I. Melo, Mark R. Pederson, Juan E. Peralta
Summary: The FLOSIC method effectively removes the self-interaction error in the Perdew-Zunger framework by using localized Fermi-Lo''wdin orbitals. A detailed workflow for the implementation of the FLOSIC method in DFT calculations is provided, which takes advantage of the unitary invariant nature of the method. The algorithm's convergence characteristics are analyzed and applications for calculating NMR shielding constants and real-time time-dependent DFT simulations are presented.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Annabelle Oz, Abraham Nitzan, Oded Hod, Juan E. Peralta
Summary: This study introduces a first-principles approach to describe electron dynamics in open quantum systems. By using time-dependent density functional theory on finite model systems and imposing open boundary conditions via the driven Liouville-von Neumann methodology, the analysis of non-equilibrium dynamics is achieved.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Juan I. Melo, Mark R. Pederson, Juan E. Peralta
Summary: The study presents a detailed workflow for the implementation of the FLOSIC method in DFT calculations to remove self-interaction error. The method utilizes the unitary invariant nature to perform self-consistent energy minimization, similar to standard Kohn-Sham with the PZ self-interaction correction. The algorithm includes iterations for density matrix and fermi-lowdin descriptors and provides expressions for effective Kohn-Sham matrix and FOD gradients suitable for electronic structure codes. Convergence characteristics are analyzed, and applications for NMR shielding constants and real-time time-dependent DFT simulations are presented.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Sharmin Akter, Jorge A. Vargas, Kamal Sharkas, Juan E. Peralta, Koblar A. Jackson, Tunna Baruah, Rajendra R. Zope
Summary: The study found that removing the self-interaction error (SIE) can affect the calculation of polarizabilities, leading to overestimation or underestimation of results. The locally scaled SIC method provides more accurate molecular polarizabilities by selectively correcting SIE in specific regions of space.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)