Search Results - "Niklasson, Anders M. N"

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids by Aradi, Bálint, Niklasson, Anders M. N, Frauenheim, Thomas

“…A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been…”
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The Middle Science: Traversing Scale In Complex Many-Body Systems by Clark, Aurora E, Adams, Henry, Hernandez, Rigoberto, Krylov, Anna I, Niklasson, Anders M. N, Sarupria, Sapna, Wang, Yusu, Wild, Stefan M, Yang, Qian

“…The theory and simulation of systems that have realistic complexity and size and evolve across massive time scales are a critical challenge predicated upon the…”
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Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations by Negre, Christian F. A, Mniszewski, Susan M, Cawkwell, Marc J, Bock, Nicolas, Wall, Michael E, Niklasson, Anders M. N

“…We present a reduced complexity algorithm to compute the inverse overlap factors required to solve the generalized eigenvalue problem in a quantum-based…”
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Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models by Niklasson, Anders M. N.

“…We present a review of extended Lagrangian Born–Oppenheimer molecular dynamics and its most recent development. The molecular dynamics framework is first…”
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Accurate Classical Polarization Solution with No Self-Consistent Field Iterations by Albaugh, Alex, Niklasson, Anders M. N, Head-Gordon, Teresa

“…We present a new solution for classical polarization that does not require any self-consistent field iterations, the aspect of classical polarization that…”
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Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch by Zhou, Guoqing, Nebgen, Ben, Lubbers, Nicholas, Malone, Walter, Niklasson, Anders M. N, Tretiak, Sergei

“…A new open-source high-performance implementation of Born Oppenheimer molecular dynamics based on semiempirical quantum mechanics models using PyTorch called…”
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Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models by Albaugh, Alex, Head-Gordon, Teresa, Niklasson, Anders M. N

“…Generalized extended Lagrangian Born–Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that…”
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Energy conserving, linear scaling Born-Oppenheimer molecular dynamics by Cawkwell, M J, Niklasson, Anders M N

“…Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size…”
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First principles molecular dynamics without self-consistent field optimization by Souvatzis, Petros, Niklasson, Anders M N

“…We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N…”
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Quantum-Based Molecular Dynamics Simulations Using Tensor Cores by Finkelstein, Joshua, Smith, Justin S, Mniszewski, Susan M, Barros, Kipton, Negre, Christian F. A, Rubensson, Emanuel H, Niklasson, Anders M. N

“…Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in…”
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Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective by Finkelstein, Joshua, Smith, Justin S, Mniszewski, Susan M, Barros, Kipton, Negre, Christian F. A, Rubensson, Emanuel H, Niklasson, Anders M. N

“…We present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure…”
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Linear Scaling Pseudo Fermi-Operator Expansion for Fractional Occupation by Mniszewski, Susan M, Perriot, Romain, Rubensson, Emanuel H, Negre, Christian F. A, Cawkwell, Marc J, Niklasson, Anders M. N

“…Recursive Fermi-operator expansion methods for the calculation of the idempotent density matrix are valid only at zero electronic temperature with integer…”
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Extended Lagrangian free energy molecular dynamics by Niklasson, Anders M N, Steneteg, Peter, Bock, Nicolas

“…Extended free energy Lagrangians are proposed for first principles molecular dynamics simulations at finite electronic temperatures for plane-wave…”
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Using Graph Partitioning for Scalable Distributed Quantum Molecular Dynamics by Djidjev, Hristo N., Hahn, Georg, Mniszewski, Susan M., Negre, Christian F. A., Niklasson, Anders M. N.

“…The simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the…”
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Computation of the Density Matrix in Electronic Structure Theory in Parallel on Multiple Graphics Processing Units by Cawkwell, M. J, Wood, M. A, Niklasson, Anders M. N, Mniszewski, S. M

“…The algorithm developed in Cawkwell, M. J. et al. J. Chem. Theory Comput. 2012, 8, 4094 for the computation of the density matrix in electronic structure…”
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Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units by Cawkwell, M. J, Sanville, E. J, Mniszewski, S. M, Niklasson, Anders M. N

“…The self-consistent solution of a Schrödinger-like equation for the density matrix is a critical and computationally demanding step in quantum-based models of…”
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Efficient Mixed-Precision Matrix Factorization of the Inverse Overlap Matrix in Electronic Structure Calculations with AI-Hardware and GPUs by Habib, Adela, Finkelstein, Joshua, Niklasson, Anders M N

“…In recent years, a new kind of accelerated hardware has gained popularity in the artificial intelligence (AI) community which enables extremely…”
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Extended Born-Oppenheimer molecular dynamics by Niklasson, Anders M N

“…A Lagrangian generalization of time-reversible Born-Oppenheimer molecular dynamics Niklasson et al. [Phys. Rev. Lett. 97, 123001…”
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Density-Matrix Based Extended Lagrangian Born-Oppenheimer Molecular Dynamics by Niklasson, Anders M N

“…Extended Lagrangian Born-Oppenheimer molecular dynamics [ 2008, 100, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of…”
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Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models by Goff, James, Zhang, Yu, Negre, Christian, Rohskopf, Andrew, Niklasson, Anders M. N.

“…A shadow molecular dynamics scheme for flexible charge models is presented where the shadow Born–Oppenheimer potential is derived from a coarse-grained…”
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