title: Advanced Potential Energy Surfaces for Molecular Simulation.
abstract: Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models and algorithmic improvements that can ameliorate their cost, underdeveloped interfaces and limited dissemination in computational code bases that are widely used in the computational chemistry community, and software implementations that have not kept pace with modern high-performance computing (HPC) architectures, such as multicore CPUs and modern graphics processing units (GPUs). In this Feature Article we review recent progress made in these areas, including well-defined polarization approximations and new multipole electrostatic formulations, novel methods for solving the mutual polarization equations and increasing the MD time step, combining linear-scaling electronic structure methods with new QM/MM methods that account for mutual polarization between the two regions, and the greatly improved software deployment of these models and methods onto GPU and CPU hardware platforms. We have now approached an era where multipole-based polarizable force fields can be routinely used to obtain computational results comparable to state-of-the-art density functional theory while reaching sampling statistics that are acceptable when compared to that obtained from simpler fixed partial charge force fields.
authors: Alex
authors: A
authors: Albaugh
authors: Department of Mathematics, Bates College , 2 Andrews Road, Lewiston, Maine 04240, United States.
authors: Henry A
authors: HA
authors: Boateng
authors: School of Chemistry, University of Southampton , Highfield, Southampton SO17 1BJ, United Kingdom.
authors: Richard T
authors: RT
authors: Bradshaw
authors: Omar N
authors: ON
authors: Demerdash
authors: School of Chemistry, University of Southampton , Highfield, Southampton SO17 1BJ, United Kingdom.|Faculty of Applied Physics and Mathematics, Gdansk University of Technology , 80-223 Gdansk, Poland.
authors: Jacek
authors: J
authors: Dziedzic
authors: Yuezhi
authors: Y
authors: Mao
authors: Daniel T
authors: DT
authors: Margul
authors: Department of Chemistry and Chemical Biology, Rutgers University , Piscataway, New Jersey 08854-8066, United States.
authors: Jason
authors: J
authors: Swails
authors: Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health , Bethesda, Maryland 20892, United States.
authors: Qiao
authors: Q
authors: Zeng
authors: Department of Chemistry and Chemical Biology, Rutgers University , Piscataway, New Jersey 08854-8066, United States.
authors: David A
authors: DA
authors: Case
authors: Department of Chemistry, Stanford University , Stanford, California 94305, United States.
authors: Peter
authors: P
authors: Eastman
authors: Department of Chemistry, Stanford University , Stanford, California 94305, United States.
authors: Lee-Ping
authors: LP
authors: Wang
authors: School of Chemistry, University of Southampton , Highfield, Southampton SO17 1BJ, United Kingdom.
authors: Jonathan W
authors: JW
authors: Essex
authors: Martin
authors: M
authors: Head-Gordon
authors: Department of Chemistry, Stanford University , Stanford, California 94305, United States.
authors: Vijay S
authors: VS
authors: Pande
authors: Department of Chemistry, Washington University in St. Louis , St. Louis, Missouri 63130, United States.
authors: Jay W
authors: JW
authors: Ponder
authors: Q-Chem Inc. , 6601 Owens Drive, Suite 105, Pleasanton, California 94588, United States.
authors: Yihan
authors: Y
authors: Shao
authors: School of Chemistry, University of Southampton , Highfield, Southampton SO17 1BJ, United Kingdom.
authors: Chris-Kriton
authors: CK
authors: Skylaris
authors: STFC Daresbury Laboratory , Keckwick Lane, Daresbury, Warrington WA4 4AD, United Kingdom.
authors: Ilian T
authors: IT
authors: Todorov
authors: NYU-ECNU, Center for Computational Chemistry at NYU, Shanghai , Shanghai 200062, China.
authors: Mark E
authors: ME
authors: Tuckerman
authors: Teresa
authors: T
authors: Head-Gordon
mesh_terms: D000465:Algorithms; D003196:Computer Graphics; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012984:Software; D055672:Static Electricity; D013499:Surface Properties