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Theoretical Investigation of Ta2O5, TaON, and Ta3N5: Electronic Band Structures and Absolute Band Edges

Journal of physical chemistry. C, 2017-02, Vol.121 (6), p.3241-3251

2017

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Systematic electronic structure in the cuprate parent state from quantum many-body simulations

Science (American Association for the Advancement of Science), 2022-09, Vol.377 (6611), p.1192-1198

2022

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Projected density matrix embedding theory with applications to the two-dimensional Hubbard model

The Journal of chemical physics, 2019-08, Vol.151 (6)

2019

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Bandgap tuning of two-dimensional materials by sphere diameter engineering

Nature materials, 2020-05, Vol.19 (5), p.528-533

2020

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Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

Nature communications, 2023-04, Vol.14 (1), p.1952-1952, Article 1952

2023

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Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

The Journal of chemical physics, 2023-12, Vol.159 (23)

2023

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Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases

Physical review. X, 2020-09, Vol.10 (3), Article 031058

2020

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Relative stability of FeS2 polymorphs with the random phase approximation approach

Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (15), p.666-6616

2018

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Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments

Wiley interdisciplinary reviews. Computational molecular science, 2020-11, Vol.10 (6), p.e1476-n/a

2020

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Finite-temperature density matrix embedding theory

Physical review. B, 2020-02, Vol.101 (7), Article 075131

2020

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Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.119-129

2020

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Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory

Physical review research, 2020-11, Vol.2 (4), Article 043259

2020

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Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.141-153

2020

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First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation

Physical chemistry chemical physics : PCCP, 2016-11, Vol.18 (43), p.29914-29922

2016

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Numerical Simulation of Diversion Tunnel Excavation Using GPU-Accelerated Anisotropic Random Fields

Geofluids, 2023-04, Vol.2023, p.1-14

2023

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Numerical continuum tensor networks in two dimensions

Physical review research, 2021-04, Vol.3 (2), Article 023057

2021

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Topology optimization of on-chip integrated laser-driven particle accelerator

Nuclear science and techniques, 2022-09, Vol.33 (9), p.126-136, Article 120

2022

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Recent developments in the P y SCF program package

The Journal of chemical physics, 2020-07, Vol.153 (2)

2020

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Variational Lang–Firsov Approach Plus Møller–Plesset Perturbation Theory with Applications to Ab Initio Polariton Chemistry

Journal of chemical theory and computation, 2024-02, Vol.20 (3), p.1143-1156

2024

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Recent developments in the PySCF program package

The Journal of chemical physics, 2020-07, Vol.153 (2), p.024109-024109

2020

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Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity

The journal of physical chemistry letters, 2017-03, Vol.8 (6), p.1224-1228

2017

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Hydrogen Evolution on Restructured B‑Rich WB: Metastable Surface States and Isolated Active Sites

ACS catalysis, 2020-12, Vol.10 (23), p.13867-13877

2020

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Benchmarking the exponential ansatz for the Holstein model

The Journal of chemical physics, 2024-09, Vol.161 (10)

2024

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Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors

The journal of physical chemistry letters, 2018-05, Vol.9 (9), p.2338-2345

2018

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Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-11, Vol.127 (47), p.9974-9984

2023

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Theoretical Investigation of Ta2O5, TaON, and Ta3N5: Electronic Band Structures and Absolute Band Edges

Systematic electronic structure in the cuprate parent state from quantum many-body simulations

Projected density matrix embedding theory with applications to the two-dimensional Hubbard model

Bandgap tuning of two-dimensional materials by sphere diameter engineering

Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases

Relative stability of FeS2 polymorphs with the random phase approximation approach

Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments

Finite-temperature density matrix embedding theory

Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory

Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory

Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory

First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation

Numerical Simulation of Diversion Tunnel Excavation Using GPU-Accelerated Anisotropic Random Fields

Numerical continuum tensor networks in two dimensions

Topology optimization of on-chip integrated laser-driven particle accelerator

Recent developments in the P y SCF program package

Variational Lang–Firsov Approach Plus Møller–Plesset Perturbation Theory with Applications to Ab Initio Polariton Chemistry

Recent developments in the PySCF program package

Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity

Hydrogen Evolution on Restructured B‑Rich WB: Metastable Surface States and Isolated Active Sites

Benchmarking the exponential ansatz for the Holstein model

Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors

Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters

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