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Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

The Journal of chemical physics, 2020-05, Vol.152 (19), p.194110-194110

2020

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Challenges in large scale quantum mechanical calculations

Wiley interdisciplinary reviews. Computational molecular science, 2017-01, Vol.7 (1), p.n/a

2017

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Daubechies wavelets for linear scaling density functional theory

The Journal of chemical physics, 2014-05, Vol.140 (20), p.204110-204110

2014

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Fragment approach to constrained density functional theory calculations using Daubechies wavelets

The Journal of chemical physics, 2015-06, Vol.142 (23), p.234105-234105

2015

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Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods

Journal of chemical theory and computation, 2015-05, Vol.11 (5), p.2077-2086

2015

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Pseudo-fragment approach for extended systems derived from linear-scaling DFT

Journal of physics. Condensed matter, 2019-07, Vol.31 (28), p.285901-285901

2019

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Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

Chemical science (Cambridge), 2017-04, Vol.8 (4), p.2597-2609

2017

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Accurate and efficient linear scaling DFT calculations with universal applicability

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (47), p.3136-3137

2015

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Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.2952-2964

2020

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Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity

Wiley interdisciplinary reviews. Computational molecular science, 2022-05, Vol.12 (3), p.e1574-n/a

2022

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Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems

Journal of chemical theory and computation, 2022-05, Vol.18 (5), p.3027-3038

2022

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Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.4079-4088

2017

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Exploring metastable states in UO2using hybrid functionals and dynamical mean field theory

Journal of physics. Condensed matter, 2022-03, Vol.34 (9)

2022

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Exploring metastable states in UO2 using hybrid functionals and dynamical mean field theory

Journal of physics. Condensed matter, 2021-12, Vol.34 (9)

2021

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Complexity reduction in density functional theory: Locality in space and energy

The Journal of chemical physics, 2023-04, Vol.158 (16)

2023

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Designing a bioremediator: mechanistic models guide cellular and molecular specialization

Current opinion in biotechnology, 2020-04, Vol.62, p.98-105

2020

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Probing disorder in 2CzPN using core and valence states

Physical chemistry chemical physics : PCCP, 2022-10, Vol.24 (38), p.23329-23339

2022

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Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

Journal of physics. Condensed matter, 2018-03, Vol.30 (9), p.95901-095901

2018

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Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory

The journal of physical chemistry letters, 2020-03, Vol.11 (6), p.2256-2262

2020

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Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal

Physical chemistry chemical physics : PCCP, 2021-02, Vol.23 (4), p.2885-289

2021

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Tackling Disorder in γ‐Ga2O3

Advanced materials (Weinheim), 2022-09, Vol.34 (37), p.n/a

2022

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Exploratory data science on supercomputers for quantum mechanical calculations

Electronic Structure, 2024-06, Vol.6 (2)

2024

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Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-05, Vol.123 (20), p.4465-4474

2019

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MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

SIAM journal on scientific computing, 2016-01, Vol.38 (5), p.S123-S142

2016

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Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

Challenges in large scale quantum mechanical calculations

Daubechies wavelets for linear scaling density functional theory

Fragment approach to constrained density functional theory calculations using Daubechies wavelets

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods

Pseudo-fragment approach for extended systems derived from linear-scaling DFT

Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

Accurate and efficient linear scaling DFT calculations with universal applicability

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity

Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Exploring metastable states in UO2using hybrid functionals and dynamical mean field theory

The ONETEP linear-scaling density functional theory program

Exploring metastable states in UO2 using hybrid functionals and dynamical mean field theory

Complexity reduction in density functional theory: Locality in space and energy

Designing a bioremediator: mechanistic models guide cellular and molecular specialization

Probing disorder in 2CzPN using core and valence states

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory

Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal

Tackling Disorder in γ‐Ga2O3

Exploratory data science on supercomputers for quantum mechanical calculations

Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

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