Publications by authors named "FA Reboredo"

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Multireference diffusion Monte Carlo reaches 2D materials.
Nicole Spanedda, Anouar Benali, Fernando A Reboredo, Jaron T Krogel

Sci Rep· September 2025

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Predictions of delafossite-hosted honeycomb and kagome phases.
Jaron T Krogel, Tomohiro Ichibha, Kayahan Saritas, Mina Yoon, Fernando A Reboredo

Phys Chem Chem Phys· March 2024

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Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method.
Tom Ichibha, Yutaka Nikaido, M Chandler Bennett, Jaron T Krogel, Kenta Hongo, Fernando A Reboredo

J Chem Phys· October 2023

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Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state.
Fernando A Reboredo, Paul R C Kent, Jaron T Krogel

J Chem Phys· September 2023

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Existence of La-site antisite defects in [Formula: see text] ([Formula: see text], Fe, and Co) predicted with many-body diffusion quantum Monte Carlo.
Tom Ichibha, Kayahan Saritas, Jaron T Krogel, Ye Luo, Paul R C Kent, Fernando A Reboredo

Sci Rep· April 2023

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Phase Transition Dynamics in a Complex Oxide Heterostructure.
Qingteng Zhang, Guoxiang Hu, Vitalii Starchenko, Gang Wan, Eric M Dufresne, Fernando A Reboredo

Phys Rev Lett· December 2022

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Anionic ordering in PbTiOF revisited by nuclear magnetic resonance and density functional theory.
Kengo Oka, Tom Ichibha, Daichi Kato, Yasuto Noda, Yusuke Tominaga, Fernando A Reboredo

Dalton Trans· October 2022

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High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method.
M Chandler Bennett, Fernando A Reboredo, Lubos Mitas, Jaron T Krogel

J Chem Theory Comput· February 2022

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Hybridizing pseudo-Hamiltonians and non-local pseudopotentials in diffusion Monte Carlo.
Jaron T Krogel, Fernando A Reboredo

J Chem Phys· September 2020

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QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo.
P R C Kent, Abdulgani Annaberdiyev, Anouar Benali, M Chandler Bennett, Edgar Josué Landinez Borda, Fernando A Reboredo

J Chem Phys· May 2020

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Electron Confinement and Magnetism of (LaTiO)/(SrTiO) Heterostructure: A Diffusion Quantum Monte Carlo Study.
Juan A Santana, Jaron T Krogel, Satoshi Okamoto, Fernando A Reboredo

J Chem Theory Comput· January 2020

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Excitation Energies of Localized Correlated Defects via Quantum Monte Carlo: A Case Study of Mn-Doped Phosphors.
Kayahan Saritas, Wenmei Ming, Mao-Hua Du, Fernando A Reboredo

J Phys Chem Lett· January 2019

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Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene.
Yelda Kadioglu, Juan A Santana, H Duygu Özaydin, Fatih Ersan, O Üzengi Aktürk, Fernando A Reboredo

J Chem Phys· June 2018

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Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo.
Jaron T Krogel, Fernando A Reboredo

J Chem Phys· January 2018

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Quantum Many-Body Effects in Defective Transition-Metal-Oxide Superlattices.
Juan A Santana, Rohan Mishra, Jaron T Krogel, Albina Y Borisevich, Paul R C Kent, Fernando A Reboredo

J Chem Theory Comput· November 2017

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MnNiO revisited with modern theoretical and experimental methods.
Allison L Dzubak, Chandrima Mitra, Michael Chance, Stephen Kuhn, Gerald E Jellison, Fernando A Reboredo

J Chem Phys· November 2017

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Designing functionality in perovskite thin films using ion implantation techniques: Assessment and insights from first-principles calculations.
Vinit Sharma, Andreas Herklotz, Thomas Zac Ward, Fernando A Reboredo

Sci Rep· September 2017

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Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo.
Allison L Dzubak, Jaron T Krogel, Fernando A Reboredo

J Chem Phys· July 2017

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Diffusion quantum Monte Carlo calculations of SrFeO and LaFeO.
Juan A Santana, Jaron T Krogel, Paul R C Kent, Fernando A Reboredo

J Chem Phys· July 2017

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Tunable magnetism in metal adsorbed fluorinated nanoporous graphene.
Pankaj Kumar, Vinit Sharma, Fernando A Reboredo, Li-Ming Yang, Raghani Pushpa

Sci Rep· August 2016

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Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo.
Juan A Santana, Jaron T Krogel, Paul R C Kent, Fernando A Reboredo

J Chem Phys· May 2016

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Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO.
Chandrima Mitra, Jaron T Krogel, Juan A Santana, Fernando A Reboredo

J Chem Phys· October 2015

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Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo.
Juan A Santana, Jaron T Krogel, Jeongnim Kim, Paul R C Kent, Fernando A Reboredo

J Chem Phys· April 2015

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Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods.
P Ganesh, Jeongnim Kim, Changwon Park, Mina Yoon, Fernando A Reboredo

J Chem Theory Comput· December 2014

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Successes and failures of Hubbard-corrected density functional theory: the case of Mg doped LiCoO2.
Juan A Santana, Jeongnim Kim, P R C Kent, Fernando A Reboredo

J Chem Phys· October 2014

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