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A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe

The Journal of chemical physics, 2020-10, Vol.153 (15), p.154704-154704

2020

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A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaSxSe1−x

The Journal of chemical physics, 2021-11, Vol.155 (19), p.194112-194112

2021

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QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

The Journal of chemical physics, 2020-05, Vol.152 (17), p.174105-174105

2020

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Excitation Energies of Localized Correlated Defects via Quantum Monte Carlo: A Case Study of Mn4+-Doped Phosphors

The journal of physical chemistry letters, 2019-01, Vol.10 (1), p.67-74

2019

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Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides

Physical review materials, 2018-08, Vol.2 (8), Article 085801

2018

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JARVIS-Leaderboard: a large scale benchmark of materials design methods

npj computational materials, 2024-05, Vol.10 (1), p.93-17, Article 93

2024

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Intrinsic Ferromagnetism of Two-Dimensional (2D) MnO 2 Revisited: A Many-Body Quantum Monte Carlo and DFT+ U Study

Journal of physical chemistry. C, 2022-04, Vol.126 (13), p.5813-5821

2022

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A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaS x Se1− x

The Journal of chemical physics, 2021-11, Vol.155 (19)

2021

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Piezoelectric ferromagnetism in two-dimensional materials via materials screening

Physical review. B, 2022-10, Vol.106 (13), Article 134421

2022

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Toward Complete Exfoliation of the Chemisorbed Two-Dimensional Iron Silicates on Ru(0001) via Hydrogenation

Journal of physical chemistry. C, 2022-07, Vol.126 (28), p.11769-11778

2022

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Enhancing MnBi 2 Te 4 Stability by Doping

Journal of physical chemistry. C, 2024-06, Vol.128 (24), p.10108-10119

2024

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Enhancing MnBi2Te4 Stability by Doping

Journal of physical chemistry. C, 2024-06, Vol.128 (24), p.10108-10119

2024

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Predictions of delafossite-hosted honeycomb and kagome phases

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (10)

2024

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Charge Density and Redox Potential of LiNiO2 Using Ab Initio Diffusion Quantum Monte Carlo

Journal of physical chemistry. C, 2020-03, Vol.124 (11), p.5893-5901

2020

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A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe2

The journal of physical chemistry letters, 2023-04, Vol.14 (14), p.3553-3560

2023

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Predicting Electronic Structure in Tricalcium Silicate Phases with Impurities Using First-Principles

Journal of physical chemistry. C, 2015-03, Vol.119 (9), p.5074-5079

2015

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Charge Density and Redox Potential of LiNiO 2 Using Ab Initio Diffusion Quantum Monte Carlo

Journal of physical chemistry. C, 2020-03, Vol.124 (11), p.5893-5901

2020

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Accurate Isomerization Enthalpy and Investigation of the Errors in Density Functional Theory for Dihydroazulene/Vinylheptafulvene Photochromism Using Diffusion Monte Carlo

Journal of physical chemistry. C, 2017-12, Vol.121 (48), p.26677-26685

2017

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A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe 2

The journal of physical chemistry letters, 2023-04, Vol.14 (14), p.3553-3560

2023

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Predictions of delafossite-hosted honeycomb and kagome phases

Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (1), p.8327-8333

2024

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Existence of La-site antisite defects in $$\hbox{LaMO}_3$$ ($$\hbox{M} = \hbox{Mn}$$, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo

Scientific reports, 2023-04, Vol.13 (1), Article 6703

2023

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Experimental and theoretical investigation of the formation of two-dimensional Fe silicate on Pd(111)

Journal of vacuum science & technology. A, Vacuum, surfaces, and films, 2021-12, Vol.39 (6)

2021

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Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies

Journal of chemical theory and computation, 2017-05, Vol.13 (5), p.1943-1951

2017

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Excitation Energies of Localized Correlated Defects via Quantum Monte Carlo: A Case Study of Mn4+-Doped Phosphors

The journal of physical chemistry letters, 2018-11, Vol.10 (25)

2018

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Phase Transition Dynamics in a Complex Oxide Heterostructure

Physical review letters, 2022-12, Vol.129 (23), p.235701-235701, Article 235701

2022

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A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe

A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaSxSe1−x

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

Excitation Energies of Localized Correlated Defects via Quantum Monte Carlo: A Case Study of Mn4+-Doped Phosphors

Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides

JARVIS-Leaderboard: a large scale benchmark of materials design methods

Intrinsic Ferromagnetism of Two-Dimensional (2D) MnO 2 Revisited: A Many-Body Quantum Monte Carlo and DFT+ U Study

A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaS x Se1− x

Piezoelectric ferromagnetism in two-dimensional materials via materials screening

Toward Complete Exfoliation of the Chemisorbed Two-Dimensional Iron Silicates on Ru(0001) via Hydrogenation

Enhancing MnBi 2 Te 4 Stability by Doping

Enhancing MnBi2Te4 Stability by Doping

Predictions of delafossite-hosted honeycomb and kagome phases

Charge Density and Redox Potential of LiNiO2 Using Ab Initio Diffusion Quantum Monte Carlo

A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe2

Predicting Electronic Structure in Tricalcium Silicate Phases with Impurities Using First-Principles

Charge Density and Redox Potential of LiNiO 2 Using Ab Initio Diffusion Quantum Monte Carlo

Accurate Isomerization Enthalpy and Investigation of the Errors in Density Functional Theory for Dihydroazulene/Vinylheptafulvene Photochromism Using Diffusion Monte Carlo

A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe 2

Predictions of delafossite-hosted honeycomb and kagome phases

Existence of La-site antisite defects in $$\hbox{LaMO}_3$$ ($$\hbox{M} = \hbox{Mn}$$, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo

Experimental and theoretical investigation of the formation of two-dimensional Fe silicate on Pd(111)

Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies

Excitation Energies of Localized Correlated Defects via Quantum Monte Carlo: A Case Study of Mn4+-Doped Phosphors

Phase Transition Dynamics in a Complex Oxide Heterostructure

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