Computational aspects of many-body potentials

Implementing molecular dynamics on hybrid high performance computers – Particle–particle particle-mesh

(2011) W. Michael Brown et al.   COMPUTER PHYSICS COMMUNICATIONS

Very-high-strength (60-GPa) carbon nanotube fiber design based on molecular dynamics simulations

(2011) Charles F. Cornwell et al.   JOURNAL OF CHEMICAL PHYSICS

Implementing molecular dynamics on hybrid high performance computers – short range forces

(2010) W. Michael Brown et al.   COMPUTER PHYSICS COMMUNICATIONS

Charge-optimized many-body potential for the hafnium/hafnium oxide system

(2010) Tzu-Ray Shan et al.   PHYSICAL REVIEW B

Embrittlement of Metal by Solute Segregation-Induced Amorphization

(2010) Hsiu-Pin Chen et al.   PHYSICAL REVIEW LETTERS

Shock Compression of a Fifth Period Element: Liquid Xenon to 840 GPa

(2010) Seth Root et al.   PHYSICAL REVIEW LETTERS

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

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

Atomic-Level Characterization of the Structural Dynamics of Proteins

(2010) D. E. Shaw et al.   SCIENCE

General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions

(2009) Aidan P. Thompson et al.   JOURNAL OF CHEMICAL PHYSICS

General purpose molecular dynamics simulations fully implemented on graphics processing units

(2008) Joshua A. Anderson et al.   JOURNAL OF COMPUTATIONAL PHYSICS