Extended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

Extended Lagrangian Excited State Molecular Dynamics

(2018) J. A. Bjorgaard et al.   Journal of Chemical Theory and Computation

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

(2018) Alex Albaugh et al.   Journal of Chemical Theory and Computation

Next generation extended Lagrangian first principles molecular dynamics

(2017) Anders M. N. Niklasson   JOURNAL OF CHEMICAL PHYSICS

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

(2017) Valerio Vitale et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems

(2017) Yoshio Nishimoto   JOURNAL OF CHEMICAL PHYSICS

Efficient and Accurate Born–Oppenheimer Molecular Dynamics for Large Molecular Systems

(2017) Laurens D. M. Peters et al.   Journal of Chemical Theory and Computation

A New Method for Treating Drude Polarization in Classical Molecular Simulation

(2017) Alex Albaugh et al.   Journal of Chemical Theory and Computation

Accurate Classical Polarization Solution with No Self-Consistent Field Iterations

(2017) Alex Albaugh et al.   Journal of Physical Chemistry Letters

Canonical-ensemble extended Lagrangian Born–Oppenheimer molecular dynamics for the linear scaling density functional theory

(2017) Teruo Hirakawa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code

(2016) Takao Otsuka et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Graph-based linear scaling electronic structure theory

(2016) Anders M. N. Niklasson et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid Extended Lagrangian, Post-Hartree–Fock Born–Oppenheimer ab Initio Molecular Dynamics Using Fragment-Based Electronic Structure

(2016) Junjie Li et al.   Journal of Chemical Theory and Computation

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

(2016) Christian F. A. Negre et al.   Journal of Chemical Theory and Computation

An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations

(2015) Ken-ichi Nomura et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics

(2015) Enrique Martínez et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

(2015) Alex Albaugh et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Bálint Aradi et al.   Journal of Chemical Theory and Computation

Canonical density matrix perturbation theory

(2015) Anders M. N. Niklasson et al.   PHYSICAL REVIEW E

Using Neighbor Diversity to Detect Fraudsters in Online Auctions

(2014) Jun-Lin Lin et al.   Entropy

First principles molecular dynamics without self-consistent field optimization

(2014) Petros Souvatzis et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

(2014) Anders M. N. Niklasson et al.   JOURNAL OF CHEMICAL PHYSICS

Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms

(2014) Michiaki Arita et al.   Journal of Chemical Theory and Computation

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

(2012) M. J. Cawkwell et al.   JOURNAL OF CHEMICAL PHYSICS

Geometric integration in Born-Oppenheimer molecular dynamics

(2011) Anders Odell et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Guishan Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Car-Parrinello molecular dynamics

(2011) Jürg Hutter   Wiley Interdisciplinary Reviews-Computational Molecular Science

Wave function extended Lagrangian Born-Oppenheimer molecular dynamics

(2010) Peter Steneteg et al.   PHYSICAL REVIEW B

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Higher-order symplectic integration in Born–Oppenheimer molecular dynamics

(2009) Anders Odell et al.   JOURNAL OF CHEMICAL PHYSICS

Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation

(2009) Anders M. N. Niklasson et al.   JOURNAL OF CHEMICAL PHYSICS

A note on the Pulay force at finite electronic temperatures

(2008) Anders M. N. Niklasson   JOURNAL OF CHEMICAL PHYSICS

Extended Born-Oppenheimer Molecular Dynamics

(2008) Anders M. N. Niklasson   PHYSICAL REVIEW LETTERS