4.7 Article

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

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch

Guoqing Zhou et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Editorial Material Chemistry, Multidisciplinary

Editorial: Modern Architectures and Their Impact on Electronic Structure Theory

Mark S. Gordon et al.

CHEMICAL REVIEWS (2020)

Article Computer Science, Interdisciplinary Applications

GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions

William P. Huhn et al.

COMPUTER PHYSICS COMMUNICATIONS (2020)

Article Computer Science, Hardware & Architecture

Accelerating sparse matrix-matrix multiplication with GPU Tensor Cores

Orestis Zachariadis et al.

COMPUTERS & ELECTRICAL ENGINEERING (2020)

Article Chemistry, Physical

Linear Scaling Pseudo Fermi-Operator Expansion for Fractional Occupation

Susan M. Mniszewski et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Proceedings Paper Computer Science, Hardware & Architecture

Fast Batched Matrix Multiplication for Small Sizes using Half-Precision Arithmetic on GPUs

Ahmad Abdelfattah et al.

2019 IEEE 33RD INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS 2019) (2019)

Article Chemistry, Physical

Communication: Generalized canonical purification for density matrix minimization

Lionel A. Truflandier et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Parameterless Stopping Criteria for Recursive Density Matrix Expansions

Anastasia Kruchinina et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations

Christian F. A. Negre et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

Fang Liu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Review Computer Science, Artificial Intelligence

Deep learning in neural networks: An overview

Juergen Schmidhuber

NEURAL NETWORKS (2015)

Article Physics, Fluids & Plasmas

Canonical density matrix perturbation theory

Anders M. N. Niklasson et al.

PHYSICAL REVIEW E (2015)

Article Mathematics, Applied

INTERIOR EIGENVALUES FROM DENSITY MATRIX EXPANSIONS IN QUANTUM MECHANICAL MOLECULAR DYNAMICS

Emanuel H. Rubensson et al.

SIAM JOURNAL ON SCIENTIFIC COMPUTING (2014)

Article Chemistry, Physical

Optimized purification for density matrix calculation

Phanish Suryanarayana

CHEMICAL PHYSICS LETTERS (2013)

Article Physics, Condensed Matter

Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion

Lin Lin et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2013)

Article Chemistry, Physical

GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations

Julio Daniel Carvalho Maia et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Multidisciplinary

Accelerating VASP electronic structure calculations using graphic processing units

Mohamed Hacene et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Review Physics, Multidisciplinary

O(N) methods in electronic structure calculations

D. R. Bowler et al.

REPORTS ON PROGRESS IN PHYSICS (2012)

Article Chemistry, Physical

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

Emanuel H. Rubensson

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)

Nathan Luehr et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Physics, Condensed Matter

Assessment of density matrix methods for linear scaling electronic structure calculations

Elias Rudberg et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2011)

Article Biochemical Research Methods

GPU-accelerated molecular modeling coming of age

John E. Stone et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2010)

Article Chemistry, Physical

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

Ivan S. Ufimtsev et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

Quantum chemistry on graphical processing units.: 1.: Strategies for two-electron integral evaluation

Ivan S. Ufimtsev et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Materials Science, Multidisciplinary

Implicit purification for temperature-dependent density matrices

AMN Niklasson

PHYSICAL REVIEW B (2003)

Article Materials Science, Multidisciplinary

Expansion algorithm for the density matrix

AMN Niklasson

PHYSICAL REVIEW B (2002)

Article Physics, Multidisciplinary

Linear scaling nonorthogonal tight-binding molecular dynamics for nonperiodic systems

N Bernstein

EUROPHYSICS LETTERS (2001)

Article Chemistry, Physical

Linear scaling density matrix search based on sign matrices

K Németh et al.

JOURNAL OF CHEMICAL PHYSICS (2000)