نتائج البحث - "Zope, Rajendra R"

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How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?

المؤلفون: Zope, Rajendra R., Yamamoto, Yoh, Baruah, Tunna

مصطلحات موضوعية: Physics - Chemical Physics, Physics - Computational Physics

URL الوصول: http://arxiv.org/abs/2401.16642

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Complexity reduction in self-interaction-free density functional calculations using the Fermi-L\'owdin self-interaction correction method

المؤلفون: Romero, Selim, Yamamoto, Yoh, Baruah, Tunna, Zope, Rajendra R.

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2308.04664

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3

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Pressure-induced magnetic properties of quasi-2D Cr2Si2Te6 and Mn3Si2Te6

المؤلفون: Olmos, Rubyann, Chang, Po-Hao, Mishra, Prakash, Zope, Rajendra R., Baruah, Tunna, Petrovic, Cedomir, Liu, Yu, Singamaneni, Srinivasa R.

مصطلحات موضوعية: Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2302.03170

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4

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Spin-state Gaps and Self-Interaction-Corrected Density Functional Approximations: Octahedral Fe(II) Complexes as Case Study

المؤلفون: Romero, Selim, Baruah, Tunna, Zope, Rajendra R.

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2211.03935

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5

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Self-consistent implementation of locally scaled self-interaction-correction method

المؤلفون: Yamamoto, Yoh, Baruah, Tunna, Chang, Po-Hao, Romero, Selim, Zope, Rajendra R.

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2211.03931

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6

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A hybrid approach to basis set independent Poisson solver for an arbitrary charge distribution

المؤلفون: Chang, Po-Hao, Buschmann, Zachary, Zope, Rajendra R.

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2205.11646

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7

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Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods

المؤلفون: Mishra, Prakash, Yamamoto, Yoh, Chang, Po-Hao, Nguyen, Duyen B., Peralta, Juan E., Baruah, Tunna, Zope, Rajendra R.

المصدر: J. Phys. Chem. A 2022, 126, 12, 1923-1935

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2205.05801

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8

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Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods

المؤلفون: Mishra, Prakash, Yamamoto, Yoh, Johnson, J. Karl, Jackson, Koblar A., Zope, Rajendra R., Baruah, Tunna

المصدر: J. Chem. Phys. 156, 014306 (2022)

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2205.05802

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9

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Fermi-L\'owdin orbital self-interaction correction using the optimized effective potential method within the Krieger-Li-Iafrate approximation

المؤلفون: Diaz, Carlos M., Baruah, Tunna, Zope, Rajendra R.

المصدر: Phys. Rev. A 103, 042811 (2021)

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2108.00606

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10

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Self-interaction corrected Kohn-Sham effective potentials using the density-consistent effective potential method

المؤلفون: Diaz, Carlos M., Basurto, Luis, Adhikari, Santosh, Yamamoto, Yoh, Ruzsinszky, Adrienn, Baruah, Tunna, Zope, Rajendra R.

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2107.13631

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11

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Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations

المؤلفون: Akter, Sharmin, Yamamoto, Yoh, Zope, Rajendra R., Baruah, Tunna

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2103.05063

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12

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Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction

المؤلفون: Bhattarai, Puskar, Santra, Biswajit, Wagle, Kamal, Yamamoto, Yoh, Zope, Rajendra R., Ruzsinszky, Adrienn, Jackson, Koblar Alan, Perdew, John P.

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Other Condensed Matter

URL الوصول: http://arxiv.org/abs/2101.02743

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13

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Local self-interaction correction method with a simple scaling factor

المؤلفون: Romero, Selim, Yamamoto, Yoh, Baruah, Tunna, Zope, Rajendra R.

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2010.08921

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14

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Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods

المؤلفون: Akter, Sharmin, Yamamoto, Yoh, Diaz, Carlos M., Jackson, Koblar A., Zope, Rajendra R., Baruah, Tunna

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2009.14460

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15

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Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions

المؤلفون: Yamamoto, Yoh, Romero, Selim, Baruah, Tunna, Zope, Rajendra R.

المصدر: J. Chem. Phys. 152, 174112 (2020)

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2005.09292

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16

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Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties

المؤلفون: Yamamoto, Yoh, Salcedo, Alan, Diaz, Carlos M., Alam, Md Shamsul, Baruah, Tunna, Zope, Rajendra R.

مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2004.13393

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17

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A Step in the Direction of Resolving the Paradox of Perdew-Zunger Self-interaction Correction. II. Gauge Consistency of the Energy Density at Three Levels of Approximation

المؤلفون: Bhattarai, Puskar, Wagle, Kamal, Shahi, Chandra, Yamamoto, Yoh, Romero, Selim, Santra, Biswajit, Zope, Rajendra R., Peralta, Juan E., Jackson, Koblar A., Perdew, John P.

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Other Condensed Matter

URL الوصول: http://arxiv.org/abs/2004.12233

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18

Academic Journal

A numerical Poisson solver with improved radial solutions for a self-consistent locally scaled self-interaction correction method

المؤلفون: Chang, Po-Hao, Buschmann, Zachary, Zope, Rajendra R

المساهمون: Basic Energy Sciences

المصدر: Electronic Structure ; volume 6, issue 1, page 015016 ; ISSN 2516-1075

الاتاحة: http://dx.doi.org/10.1088/2516-1075/ad341e
https://iopscience.iop.org/article/10.1088/2516-1075/ad341e
https://iopscience.iop.org/article/10.1088/2516-1075/ad341e/pdf

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19

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Importance of self-interaction-error removal in density functional calculations on water cluster anions

المؤلفون: Vargas, Jorge, Ufondu, Peter, Baruah, Tunna, Yamamoto, Yoh, Jackson, Koblar A., Zope, Rajendra R.

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2002.03481

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20

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A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

المؤلفون: Zope, Rajendra R., Yamamoto, Yoh, Diaz, Carlos, Baruah, Tunna, Peralta, Juan E., Jackson, Koblar A., Santra, Biswajit, Perdew, John P.

مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/1911.08659

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