نتائج البحث - "Ayers, Paul W"

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المؤلفون: Johnson, Paul A., Moisset, Jean-David, Gratton, Marianne, Baril, Émile, Plourde, Marc-Antoine, Lefebvre, Mathis, Kerleaux, Marianne, Ayers, Paul W., Cassam-Chenaï, Patrick, De Baerdemacker, Stijn, Van Neck, Dimitri

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2410.01761

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Foundation for the {\Delta}SCF Approach in Density Functional Theory

المؤلفون: Yang, Weitao, Ayers, Paul W.

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

URL الوصول: http://arxiv.org/abs/2403.04604

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Flexible Ansatz for N-body Perturbation Theory

المؤلفون: Miranda-Quintana, Ramón Alain, Kim, Taewon D., Lokhande, Rugwed A., Richer, M., Sánchez-Díaz, Gabriela, Gaikwad, Pratiksha B., Ayers, Paul W.

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2310.03096

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Coupled Cluster-Inspired Geminal Wavefunctions

المؤلفون: Gaikwad, Pratiksha B., Kim, Taewon D., Richer, M., Lokhande, Rugwed A., Sánchez-Díaz, Gabriela, Limacher, Peter A., Ayers, Paul W., Miranda-Quintana, Ramón Alain

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2310.01764

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Inductive Proof of Borchardt's Theorem

المؤلفون: Chavez, Andy A., Adam, Alec P., Ayers, Paul W., Miranda-Quintana, Ramón Alain

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2309.05886

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A Size-Consistent Wave-function Ansatz Built from Statistical Analysis of Orbital Occupations

المؤلفون: Chuiko, Valerii, Ayers, Paul W.

مصطلحات موضوعية: Quantum Physics

URL الوصول: http://arxiv.org/abs/2304.10484

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Bivariational Principle for an Antisymmetrized Product of Nonorthogonal Geminals Appropriate for Strong Electron Correlation

المؤلفون: Johnson, Paul A., Ayers, Paul W., De Baerdemacker, Stijn, Limacher, Peter A., Van Neck, Dimitri

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2203.02624

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Academic Journal

Meijer-G and other resummation strategies for the Møller–Plesset perturbation series.

المؤلفون: Zhao, Yilin, Zhang, Wenbiao, Rong, Chunying, Ayers, Paul W.

المصدر: Journal of Chemical Physics; 11/21/2024, Vol. 161 Issue 19, p1-11, 11p

مصطلحات موضوعية: PERTURBATION theory

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Academic Journal

Inferring the existence of hydrogen bonds directly from statistical analysis of molecular dynamics trajectories.

المؤلفون: Chuiko, Valerii¹ (AUTHOR), Ayers, Paul W.¹ (AUTHOR) ayers@mcmaster.ca

المصدر: Journal of Chemical Physics. 11/7/2024, Vol. 161 Issue 17, p1-8. 8p.

مصطلحات موضوعية: *HYDROGEN bonding, *MOLECULAR dynamics, *ELECTROSTATIC interaction, *HYDROGEN fluoride, *MACHINE learning

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Academic Journal

PyCI: A Python-scriptable library for arbitrary determinant CI.

المؤلفون: Richer, Michelle, Sánchez-Díaz, Gabriela, Martínez-González, Marco, Chuiko, Valerii, Kim, Taewon David, Tehrani, Alireza, Wang, Shuoyang, Gaikwad, Pratiksha B., de Moura, Carlos E. V., Masschelein, Cassandra, Miranda-Quintana, Ramón Alain, Gerolin, Augusto, Heidar-Zadeh, Farnaz, Ayers, Paul W.

المصدر: Journal of Chemical Physics; 10/7/2024, Vol. 161 Issue 13, p1-9, 9p

مصطلحات موضوعية: DENSITY matrices, QUANTUM chemistry, COMPUTER software development, NONLINEAR functions, C++

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Academic Journal

ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals.

المؤلفون: Chuiko, Valerii, Richards, Addison D. S., Sánchez-Díaz, Gabriela, Martínez-González, Marco, Sanchez, Wesley, B. Da Rosa, Giovanni, Richer, Michelle, Zhao, Yilin, Adams, William, Johnson, Paul A., Heidar-Zadeh, Farnaz, Ayers, Paul W.

المصدر: Journal of Chemical Physics; 10/7/2024, Vol. 161 Issue 13, p1-12, 12p

مصطلحات موضوعية: GRAPHICAL user interfaces, ISING model, LIBRARY design & construction, HEISENBERG model, QUANTUM chemistry, PYTHON programming language

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Academic Journal

GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions.

المؤلفون: Kim, Taewon David, Pujal, Leila, Richer, Michelle, van Zyl, Maximilian, Martínez-González, Marco, Tehrani, Alireza, Chuiko, Valerii, Sánchez-Díaz, Gabriela, Sanchez, Wesley, Adams, William, Huang, Xiaomin, Kelly, Braden D., Vöhringer-Martinez, Esteban, Verstraelen, Toon, Heidar-Zadeh, Farnaz, Ayers, Paul W.

المصدر: Journal of Chemical Physics; 7/28/2024, Vol. 161 Issue 4, p1-9, 9p

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Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry

المؤلفون: Kim, Taewon David, Richer, Michael, Sánchez-Díaz, Gabriela, Heidar-Zadeh, Farnaz, Verstraelen, Toon, Miranda-Quintana, Ramón Alain, Ayers, Paul W.

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons

URL الوصول: http://arxiv.org/abs/2102.01224

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Flexible ansatz for N-body Configuration Interaction

المؤلفون: Kim, Taewon David, Miranda-Quintana, Ramón Alain, Richer, Michael, Ayers, Paul W.

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons

URL الوصول: http://arxiv.org/abs/2102.01171

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CRAHCN-O: A Consistent Reduced Atmospheric Hybrid Chemical Network Oxygen Extension for Hydrogen Cyanide and Formaldehyde Chemistry in CO2-, N2-, H2O-, CH4-, and H2-Dominated Atmospheres

المؤلفون: Pearce, Ben K. D., Ayers, Paul W., Pudritz, Ralph E.

المصدر: J Phys Chem A, 2020, 124, 41, 8594-8606

مصطلحات موضوعية: Physics - Chemical Physics, Astrophysics - Earth and Planetary Astrophysics, Physics - Atmospheric and Oceanic Physics

URL الوصول: http://arxiv.org/abs/2009.12375

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Academic Journal

Graphical Approach to Interpreting and Efficiently Evaluating Geminal Wavefunctions

المؤلفون: Richer, Michelle, Kim, Taewon D., Ayers, Paul W.

المساهمون: Natural Sciences and Engineering Research Council of Canada, Alliance de recherche numérique du Canada, Canada Research Chairs

المصدر: International Journal of Quantum Chemistry ; volume 125, issue 1 ; ISSN 0020-7608 1097-461X

الاتاحة: https://doi.org/10.1002/qua.70000
https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.70000

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Academic Journal

The tale of HORTON : lessons learned in a decade of scientific software development

المؤلفون: Chan, Matthew, Verstraelen, Toon, Tehrani, Alireza, Richer, Michelle, Yang, Xiaotian Derrick, Kim, Taewon David, Vöhringer-Martinez, Esteban, Heidar Zadeh, Farnaz, Ayers, Paul W.

المصدر: JOURNAL OF CHEMICAL PHYSICS ; ISSN: 0021-9606 ; ISSN: 1089-7690

مصطلحات موضوعية: Chemistry, Technology and Engineering, DENSITY-FUNCTIONAL THEORY, FORCE-FIELDS, PROGRAM, DERIVATION, SYSTEMS, ATOMS

وصف الملف: application/pdf

Relation: https://biblio.ugent.be/publication/01HWAKVR113GTS1EFFX9NXVTYS; http://doi.org/10.1063/5.0196638; https://biblio.ugent.be/publication/01HWAKVR113GTS1EFFX9NXVTYS/file/01HWAKW2BYVZ815HP3W3NXBN77

الاتاحة: https://biblio.ugent.be/publication/01HWAKVR113GTS1EFFX9NXVTYS
http://hdl.handle.net/1854/LU-01HWAKVR113GTS1EFFX9NXVTYS
https://doi.org/10.1063/5.0196638
https://biblio.ugent.be/publication/01HWAKVR113GTS1EFFX9NXVTYS/file/01HWAKW2BYVZ815HP3W3NXBN77

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Academic Journal

Grid: A Python library for molecular integration, interpolation, differentiation, and more.

المؤلفون: Tehrani, Alireza, Yang, Xiaotian Derrick, Martínez-González, Marco, Pujal, Leila, Hernández-Esparza, Raymundo, Chan, Matthew, Vöhringer-Martinez, Esteban, Verstraelen, Toon, Ayers, Paul W., Heidar-Zadeh, Farnaz

المصدر: Journal of Chemical Physics; 5/7/2024, Vol. 160 Issue 17, p1-16, 16p

مصطلحات موضوعية: PYTHON programming language, INTERPOLATION, DENSITY functional theory, COMPUTATIONAL chemistry, COMPUTER software development

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Academic Journal

Coupled cluster-inspired geminal wavefunctions.

المؤلفون: Gaikwad, Pratiksha B., Kim, Taewon D., Richer, M., Lokhande, Rugwed A., Sánchez-Díaz, Gabriela, Limacher, Peter A., Ayers, Paul W., Miranda-Quintana, Ramón Alain

المصدر: Journal of Chemical Physics; 4/14/2024, Vol. 160 Issue 14, p1-19, 19p

مصطلحات موضوعية: HISTORY of chemistry, ELECTRON pairs, STRUCTURAL stability, ELECTRONIC structure, EMPLOYEE seniority

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A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients

المؤلفون: Pearce, Ben K. D., Ayers, Paul W., Pudritz, Ralph E.

المصدر: J. Phys. Chem. A, 2019, 123, 1861-1873

مصطلحات موضوعية: Astrophysics - Earth and Planetary Astrophysics, Physics - Atmospheric and Oceanic Physics, Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/1902.05574

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