A. Niklasson

发表

Direct energy functional minimization under orthogonality constraints.

J. VandeVondele, J. Hutter, V. Weber, 2008, The Journal of chemical physics.

Iterative refinement method for the approximate factorization of a matrix inverse

A. Niklasson, 2004 .

The Middle Science: Traversing Scale In Complex Many-Body Systems

A. Niklasson, A. Krylov, A. Clark, 2021, ACS central science.

Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.

A. Niklasson, M. Cawkwell, J. Coe, 2015, Journal of chemical theory and computation.

Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene.

A. Niklasson, M. Cawkwell, D. Dattelbaum, 2015, The Journal of chemical physics.

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.

Anders M N Niklasson, M J Cawkwell, A. Niklasson, 2012, The Journal of chemical physics.

Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory.

M. Challacombe, A. Niklasson, S. Tretiak, 2008, The Journal of chemical physics.

Time-reversible Born-Oppenheimer molecular dynamics.

Matt Challacombe, Anders M N Niklasson, M. Challacombe, 2006, Physical review letters.

Quantum-Based Molecular Dynamics Simulations Using Tensor Cores.

Emanuel H. Rubensson, Justin S. Smith, A. Niklasson, 2021, Journal of chemical theory and computation.

Extended Lagrangian Born-Oppenheimer molecular dynamics using a Krylov subspace approximation.

A. Niklasson, 2020, The Journal of chemical physics.

Extended Born-Oppenheimer molecular dynamics.

Anders M N Niklasson, A. Niklasson, 2008, Physical review letters.

Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation.

Nicolas Bock, Matt Challacombe, Peter Steneteg, 2009, The Journal of chemical physics.

Wave function extended Lagrangian Born-Oppenheimer molecular dynamics

Anders M. N. Niklasson, Igor A. Abrikosov, Peter Steneteg, 2010 .

Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization.

A. Niklasson, P. Souvatzis, 2013, The Journal of chemical physics.

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics.

A. Voter, A. Niklasson, M. Cawkwell, 2015, The Journal of chemical physics.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

Bálint Aradi, Thomas Frauenheim, Anders M N Niklasson, 2015, Journal of chemical theory and computation.

Next generation extended Lagrangian first principles molecular dynamics.

A. Niklasson, 2017, The Journal of chemical physics.

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics.

Anders M N Niklasson, Marc J Cawkwell, A. Niklasson, 2014, The Journal of chemical physics.

Separable and nonseparable multiwavelets in multiple dimensions

H. Röder, A. Niklasson, C. Tymczak, 2002 .

Higher-order symplectic integration in Born-Oppenheimer molecular dynamics.

B. Johansson, N. Bock, M. Challacombe, 2009, The Journal of chemical physics.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

V. Vitale, T. Head-Gordon, A. Niklasson, 2017, The Journal of chemical physics.

Accelerated density matrix expansions for Born-Oppenheimer molecular dynamics

Emanuel H. Rubensson, A. Niklasson, 2013, 1302.7292.

Geometric integration in Born-Oppenheimer molecular dynamics.

B. Johansson, A. Niklasson, M. Cawkwell, 2011, The Journal of chemical physics.

Interface magnetism of 3d transition metals

B. Johansson, A. Niklasson, H. Skriver, 1999 .

Higher-order response in O(N) by perturbed projection.

M. Challacombe, V. Weber, A. Niklasson, 2004, The Journal of chemical physics.

SPIN DENSITY WAVES IN THIN CHROMIUM FILMS

B. Johansson, A. Niklasson, L. Nordström, 1999 .

Nonorthogonal density-matrix perturbation theory.

M. Challacombe, V. Weber, A. Niklasson, 2005, The Journal of chemical physics.

Higher-order response in O(N) by perturbed projection.

M. Challacombe, V. Weber, A. Niklasson, 2004, The Journal of chemical physics.

Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network.

Emanuel H. Rubensson, A. Niklasson, S. Mniszewski, 2022, Journal of chemical theory and computation.

Time-reversible Born-Oppenheimer molecular dynamics.

M. Challacombe, A. Niklasson, C. Tymczak, 2006, Physical review letters.

Implicit purification for temperature-dependent density matrices

A. Niklasson, 2003, cond-mat/0311469.

Expansion algorithm for the density matrix

A. Niklasson, 2002, cond-mat/0209502.

The basic matrix library (BML) for quantum chemistry

J. Fattebert, T. Germann, J. Mohd-Yusof, 2018, The Journal of Supercomputing.

Modeling the actinides with disordered local moments

B. Johansson, M. Katsnelson, A. Niklasson, 2002, cond-mat/0209411.

Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models.

A. Niklasson, Alex Albaugh, T. Head‐Gordon, 2018, Journal of chemical theory and computation.

Graph-based quantum response theory and shadow Born-Oppenheimer molecular dynamics.

M. Wall, A. Niklasson, C. Negre, 2022, The Journal of chemical physics.

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.

R J Maurer, B Hourahine, B Aradi, 2020, The Journal of chemical physics.

Interface magnetism of 3d transition metals

A. Niklasson, H. L. Skriver, B. Johansson, 1999 .

Orbital Magnetism and Magnetic Anisotropy Probed with Ferromagnetic Resonance

M. Farle, A. Niklasson, K. Baberschke, 1999 .

Density Matrix Methods in Linear Scaling Electronic Structure Theory

Anders M. N. Niklasson, A. Niklasson, 2011 .

Relationship between the electronic structure of embedded single to triple atomic monolayers and bulk alloys

E. Holmström, A. Niklasson, J. Wills, 2005 .

Magnetic interlayer coupling and interaction between interface states in a quantum-well system

B. Johansson, A. Niklasson, H. Skriver, 1999 .

Extended Lagrangian Born-Oppenheimer Molecular Dynamics with DFT+U

A. Niklasson, M. Cawkwell, Yu Zhang, 2023, 2303.03655.

Shadow energy functionals and potentials in Born-Oppenheimer molecular dynamics.

A. Niklasson, C. Negre, 2023, The Journal of chemical physics.

Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models

A. Niklasson, 2021, The European Physical Journal B.

Trace resetting density matrix purification in O(N) self-consistent-field theory

Anders M. N. Niklasson, C. J. Tymczak, Matt Challacombe, 2003 .

Effects of Interface Intermixing on the Magnetic Interlayer Coupling

B. Johansson, A. Niklasson, I. Abrikosov, 1997 .

Extended Lagrangian Excited State Molecular Dynamics.

A. Niklasson, D. Sheppard, S. Tretiak, 2018, Journal of chemical theory and computation.

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories.

Sergei Tretiak, Christine M Isborn, Matt Challacombe, 2009, The Journal of chemical physics.

Quantum-well-induced ferromagnetism in thin films

B. Johansson, A. Niklasson, S. Mirbt, 1997 .

Sample preserving deep interface characterization technique.

E. Holmström, A. Niklasson, F. Schäfers, 2006, Physical review letters.

Interface core-level shifts as a probe of embedded thin-film quality

A. Niklasson, I. Abrikosov, T. Marten, 2011 .

Cache oblivious storage and access heuristics for blocked matrix-matrix multiplication pdf

Emanuel H. Rubensson, Anders M. N. Niklasson, Pawel Salek, 2008, ArXiv.

Quantum-Based Molecular Dynamics Simulations with Applications to Industrial Problems

A. Niklasson, C. Negre, A. Redondo, 2021 .

Time-reversible ab initio molecular dynamics.

M. Challacombe, A. Niklasson, C. Tymczak, 2007, The Journal of chemical physics.

A note on the Pulay force at finite electronic temperatures.

A. Niklasson, 2008, The Journal of chemical physics.

Multiresolution density-matrix approach to electronic structure calculations

Anders M. N. Niklasson, C. J. Tymczak, H. Röder, 2002 .

Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen.

A. Niklasson, M. Cawkwell, P. Yang, 2017, Journal of chemical theory and computation.

GPU-Accelerated Semi-Empirical Born Oppenheimer Molecular Dynamics using PyTorch.

Nicholas Lubbers, Sergei Tretiak, Guoqing Zhou, 2020, Journal of chemical theory and computation.

Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: an orthogonal formulation.

Valéry Weber, Anders M N Niklasson, V. Weber, 2007, The Journal of chemical physics.

Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method.

Martin Karplus, Anders M N Niklasson, M. Karplus, 2011, The Journal of chemical physics.

Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation.

A. Niklasson, N. Lubbers, K. Barros, 2023, Journal of chemical theory and computation.

Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics

Emanuel H. Rubensson, Anders M. N. Niklasson, A. Niklasson, 2014, SIAM J. Sci. Comput..

Extended Lagrangian free energy molecular dynamics.

N. Bock, A. Niklasson, P. Steneteg, 2011, The Journal of chemical physics.

Trace correcting density matrix extrapolation in self-consistent geometry optimization.

Károly Németh, Matt Challacombe, Anders M N Niklasson, 2010, The Journal of chemical physics.

Magnetism of Fe clusters embedded in a Co matrix from first-principles theory

E. Holmström, A. Niklasson, O. Eriksson, 2004 .

Magnetic structure and anisotropy of ultra-thin Ni films on Cu(001)

B. Johansson, A. Niklasson, J. Henk, 1998 .

Giant magnetic enhancement in Fe/Pd films and its influence on the magnetic interlayer coupling

A. Niklasson, E. Holmstrom, L. Nordstrom, 2003, cond-mat/0402043.

Ab initio linear scaling response theory: electric polarizability by perturbed projection.

M. Challacombe, V. Weber, A. Niklasson, 2003, Physical review letters.

Density matrix perturbation theory.

Matt Challacombe, M. Challacombe, A. Niklasson, 2003, Physical review letters.

Graph-based linear scaling electronic structure theory.

Emanuel H. Rubensson, Hristo Djidjev, Jamal Mohd-Yusof, 2016, The Journal of chemical physics.

Wave function extended Lagrangian Born-Oppenheimer molecular dynamics

V. Weber, A. Niklasson, I. Abrikosov, 2010, 1006.2710.

The basic matrix library (BML) for quantum chemistry

J. Fattebert, T. Germann, J. Mohd-Yusof, 2018, The Journal of Supercomputing.

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

Michael E. Wall, Susan M. Mniszewski, Anders M. N. Niklasson, 2016, Journal of chemical theory and computation.

Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics.

A M N Niklasson, M E Wall, M J Cawkwell, 2015, Journal of chemical theory and computation.

Recursive inverse factorization.

Emanuel H. Rubensson, Nicolas Bock, Anders M N Niklasson, 2008, The Journal of chemical physics.

Density-Matrix based Extended Lagrangian Born-Oppenheimer Molecular Dynamics.

A. Niklasson, 2020, Journal of chemical theory and computation.

Canonical density matrix perturbation theory.

Emanuel H. Rubensson, A. Niklasson, M. Cawkwell, 2015, Physical review. E, Statistical, nonlinear, and soft matter physics.

Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models.

A. Niklasson, Yu Zhang, C. Negre, 2023, Journal of chemical theory and computation.

Extended Lagrangian Born-Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models.

A. Niklasson, 2021, Journal of Chemical Physics.

Accurate Classical Polarization Solution with No Self-Consistent Field Iterations.

Teresa Head-Gordon, Anders M N Niklasson, Alex Albaugh, 2017, The journal of physical chemistry letters.

First principles molecular dynamics without self-consistent field optimization.

Anders M N Niklasson, Petros Souvatzis, A. Niklasson, 2013, The Journal of chemical physics.

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

Emanuel H. Rubensson, Justin S. Smith, A. Niklasson, 2021, Journal of chemical theory and computation.

Shadow Lagrangian dynamics for superfluidity pdf

Patrick Henning, Anders M. N. Niklasson, A. Niklasson, 2019, Kinetic & Related Models.

Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory.

M. Challacombe, A. Niklasson, S. Tretiak, 2008, The Journal of chemical physics.

Time-reversible quantum molecular dynamics

M. Challacombe, A. Niklasson, 2006 .

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Edward F. Valeev, Maricris L. Mayes, David B. Williams-Young, 2023, Journal of chemical theory and computation.

Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method.

A. Niklasson, S. Irle, V. Vuong, 2023, Journal of chemical theory and computation.

Using Graph Partitioning for Scalable Distributed Quantum Molecular Dynamics

Georg Hahn, Susan M. Mniszewski, Christian F. A. Negre, 2019, Algorithms.

Graph Partitioning Methods for Fast Parallel Quantum Molecular Dynamics

Vivek Sardeshmukh, Georg Hahn, Anders M. N. Niklasson, 2016, CSC.

Accurate Classical Polarization Solution with No Self-Consistent Field Iterations.

A. Niklasson, Alex Albaugh, T. Head‐Gordon, 2017, The journal of physical chemistry letters.

Efficient Mixed-Precision Matrix Factorization of the Inverse Overlap Matrix in Electronic Structure Calculations with AI-Hardware and GPUs

A. Niklasson, Adela Habib, Joshua Finkelstein, 2024, 2404.19163.

Order-N Green's function technique for local environment effects in alloys.

Johansson, Ruban, A. Niklasson, 1996, Physical review letters.

Matrix Diagonalization as a Board Game: Teaching an Eigensolver the Fastest Path to Solution

A. Niklasson, C. Negre, A. Adedoyin, 2023, ArXiv.