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

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

(2016) Jacek Dziedzic et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluating Parametrization Protocols for Hydration Free Energy Calculations with the AMOEBA Polarizable Force Field

(2016) Richard T. Bradshaw et al.   Journal of Chemical Theory and Computation

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

Efficient treatment of induced dipoles

(2015) Andrew C. Simmonett et al.   JOURNAL OF CHEMICAL PHYSICS

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

(2015) Marie L. Laury et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Local structure analysis inab initioliquid water

(2015) Biswajit Santra et al.   MOLECULAR PHYSICS

Enhanced semiempirical QM methods for biomolecular interactions

(2015) Nusret Duygu Yilmazer et al.   Computational and Structural Biotechnology Journal

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

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

Daubechies wavelets for linear scaling density functional theory

(2014) Stephan Mohr 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

Building Force Fields: An Automatic, Systematic, and Reproducible Approach

(2014) Lee-Ping Wang et al.   Journal of Physical Chemistry Letters

Density functional tight binding

(2014) M. Elstner et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Advanced Potential Energy Surfaces for Condensed Phase Simulation

(2013) Omar Demerdash et al.   Annual Review of Physical Chemistry

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

Systematic Improvement of a Classical Molecular Model of Water

(2013) Lee-Ping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Pulay forces from localized orbitals optimized in situ using a psinc basis set

(2012) Álvaro Ruiz-Serrano et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data

(2012) Lee-Ping Wang et al.   Journal of Chemical Theory and Computation

Geometric integration in Born-Oppenheimer molecular dynamics

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

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals

(2011) Nicholas D. M. Hine et al.   PHYSICAL REVIEW B

Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom

(2010) Dong-Xia Zhao et al.   Journal of Chemical Theory and Computation

A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability

(2010) Asbjørn Holt et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations

(2009) Q. Hill et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Hybrid atomistic simulation methods for materials systems

(2009) N Bernstein et al.   REPORTS ON PROGRESS IN PHYSICS

Density kernel optimization in the ONETEP code

(2008) P D Haynes et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Extended Born-Oppenheimer Molecular Dynamics

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