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Graph-based linear scaling electronic structure theory

The Journal of chemical physics, 2016-06, Vol.144 (23), p.234101-234101

2016

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Bringing about matrix sparsity in linear-scaling electronic structure calculations

Journal of computational chemistry, 2011-05, Vol.32 (7), p.1411-1423

2011

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Parameterless Stopping Criteria for Recursive Density Matrix Expansions

Journal of chemical theory and computation, 2016-12, Vol.12 (12), p.5788-5802

2016

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Sparse approximate matrix-matrix multiplication for density matrix purification with error control

Journal of computational physics, 2021-08, Vol.438, p.110354, Article 110354

2021

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hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations

Journal of computational chemistry, 2007-12, Vol.28 (16), p.2531-2537

2007

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On-the-Fly Computation of Frontal Orbitals in Density Matrix Expansions

Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.139-153

2018

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Nonmonotonic Recursive Polynomial Expansions for Linear Scaling Calculation of the Density Matrix

Journal of chemical theory and computation, 2011-05, Vol.7 (5), p.1233-1236

Rubensson, Emanuel H

2011

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Kohn−Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage

Journal of chemical theory and computation, 2011-02, Vol.7 (2), p.340-350

2011

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Localized inverse factorization

IMA journal of numerical analysis, 2021-01, Vol.41 (1), p.729-763

2021

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Chunks and Tasks: A programming model for parallelization of dynamic algorithms

Parallel computing, 2014-07, Vol.40 (7), p.328-343

2014

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Assessment of density matrix methods for linear scaling electronic structure calculations

Journal of physics. Condensed matter, 2011-02, Vol.23 (7), p.075502-10

2011

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Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network

Journal of chemical theory and computation, 2022-07, Vol.18 (7), p.4255-4268

2022

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Canonical density matrix perturbation theory

Physical review. E, Statistical, nonlinear, and soft matter physics, 2015-12, Vol.92 (6), p.063301-063301, Article 063301

2015

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Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Journal of chemical theory and computation, 2021-04, Vol.17 (4), p.2256-2265

2021

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Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Journal of chemical theory and computation, 2021-10, Vol.17 (10), p.6180-6192

2021

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Controlling Errors in Recursive Fermi–Dirac Operator Expansions with Applications in Electronic Structure Theory

SIAM journal on scientific computing, 2012-01, Vol.34 (1), p.B1-B23

Rubensson, Emanuel H.

2012

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Ergo: An open-source program for linear-scaling electronic structure calculations

SoftwareX, 2018-01, Vol.7, p.107-111

2018

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The Chunks and Tasks Matrix Library

SoftwareX, 2022-07, Vol.19, p.101159, Article 101159

2022

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Linear Scaling Pseudo Fermi-Operator Expansion for Fractional Occupation

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.190-200

2019

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Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics

SIAM journal on scientific computing, 2014-01, Vol.36 (2), p.B147-B170

2014

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A Unifying Framework for Higher Order Derivatives of Matrix Functions

SIAM journal on matrix analysis and applications, 2024-01, Vol.45 (1), p.504-528

Rubensson, Emanuel H.

2024

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Density matrix purification with rigorous error control

The Journal of chemical physics, 2008-02, Vol.128 (7), p.074106-074106-14

2008

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Hartree-Fock calculations with linearly scaling memory usage

The Journal of chemical physics, 2008-05, Vol.128 (18), p.184106-184106-8

2008

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Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification

The Journal of chemical physics, 2008-05, Vol.128 (17), p.176101-176101-2

2008

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Truncation of small matrix elements based on the Euclidean norm for blocked data structures

Journal of computational chemistry, 2009-04, Vol.30 (6), p.974-977

2009

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Graph-based linear scaling electronic structure theory

Bringing about matrix sparsity in linear-scaling electronic structure calculations

Parameterless Stopping Criteria for Recursive Density Matrix Expansions

Sparse approximate matrix-matrix multiplication for density matrix purification with error control

hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations

On-the-Fly Computation of Frontal Orbitals in Density Matrix Expansions

Nonmonotonic Recursive Polynomial Expansions for Linear Scaling Calculation of the Density Matrix

Kohn−Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage

Localized inverse factorization

Chunks and Tasks: A programming model for parallelization of dynamic algorithms

Assessment of density matrix methods for linear scaling electronic structure calculations

Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network

Canonical density matrix perturbation theory

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Controlling Errors in Recursive Fermi–Dirac Operator Expansions with Applications in Electronic Structure Theory

Ergo: An open-source program for linear-scaling electronic structure calculations

The Chunks and Tasks Matrix Library

Linear Scaling Pseudo Fermi-Operator Expansion for Fractional Occupation

Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics

A Unifying Framework for Higher Order Derivatives of Matrix Functions

Density matrix purification with rigorous error control

Hartree-Fock calculations with linearly scaling memory usage

Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification

Truncation of small matrix elements based on the Euclidean norm for blocked data structures

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