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

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

(2020) B. Hourahine et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2020) Anders M. N. Niklasson   JOURNAL OF CHEMICAL PHYSICS

Density-Matrix Based Extended Lagrangian Born–Oppenheimer Molecular Dynamics

(2020) Anders M. N. Niklasson   Journal of Chemical Theory and Computation

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

(2020) Guoqing Zhou et al.   Journal of Chemical Theory and Computation

Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications

(2019) Zhifeng Jing et al.   Annual Review of Biophysics

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

(2019) Justin S. Smith et al.   Nature Communications

Hierarchical modeling of molecular energies using a deep neural network

(2018) Nicholas Lubbers et al.   JOURNAL OF CHEMICAL PHYSICS

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

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

(2018) Louis Lagardère et al.   Chemical Science

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

(2017) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error

(2017) Felix A. Faber 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

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

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

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

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   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

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

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

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics

(2013) Lin Lin et al.   Entropy

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

(2013) Petros Souvatzis et al.   JOURNAL OF CHEMICAL PHYSICS

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

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

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Extended Lagrangian free energy molecular dynamics

(2011) Anders M. N. Niklasson 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

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation

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

Polarization effects in molecular mechanical force fields

(2009) Piotr Cieplak et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

Extended Born-Oppenheimer Molecular Dynamics

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