Next generation extended Lagrangian first principles molecular dynamics

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

Accurate Classical Polarization Solution with No Self-Consistent Field Iterations

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

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations

(2016) Amartya S. Banerjee et al.   CHEMICAL PHYSICS LETTERS

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

Synchronization of chaotic systems

(2015) Louis M. Pecora et al.   CHAOS

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

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

Molecular dynamics simulations of large macromolecular complexes

(2015) Juan R Perilla et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

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

A theoretical view of protein dynamics

(2014) Modesto Orozco   CHEMICAL SOCIETY REVIEWS

HONPAS: A linear scaling open-source solution for large system simulations

(2014) Xinming Qin et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Accurate and ScalableO(N)Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers

(2014) Daniel Osei-Kuffuor et al.   PHYSICAL REVIEW LETTERS

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

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

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

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase

(2012) Joost VandeVondele et al.   Journal of Chemical Theory and Computation

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

Geometric integration in Born-Oppenheimer molecular dynamics

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

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

Car-Parrinello molecular dynamics

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

Kohn−Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage

(2010) Elias Rudberg et al.   Journal of Chemical Theory and Computation

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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

(2008) N.D.M. Hine et al.   COMPUTER PHYSICS COMMUNICATIONS

A note on the Pulay force at finite electronic temperatures

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

Direct energy functional minimization under orthogonality constraints

(2008) Valéry Weber et al.   JOURNAL OF CHEMICAL PHYSICS

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

Extended Born-Oppenheimer Molecular Dynamics

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