Corrected effective medium method. V. Simplifications for molecular dynamics and Monte Carlo simulations

Abstract

We present the conceptual and formal simplifications of the recently developed corrected effective medium (CEM) theory that enable this theory to be used directly in molecular dynamics (MD) and Monte Carlo (MC) simulations of large systems, hence the acronym MD/MC-CEM. The essential idea involves adjustment of the CEM embedding functions to include approximately the original explicit correction for kinetic-exchange-correlation energy differences between the real system and the many atom–jellium systems used as the zeroth order model. Examples of this construction are provided for the Ni, Pd, Ar, and H/Pd(111) systems. Finally, a few brief applications of this method to large systems are provided. These include relaxation of metal surfaces, structure of pure Ni and mixed NiCu clusters, sticking of Cu on Cu(100), and the scattering of Ar from H covered Pd(111).

Development of a ReaxFF description for gold

“…LDA was found to give a better description of the lat- [26] Glue model [27] MD/MC-CEM (CEM) [28,29,30] Voter [31] Cleri-Rosato (C-R) [32] Cai and Ye (CY) [33] Kallinteris et al (KAL) [34] Chamati and Papanicolaou (CP) [35] Grochola et al (GRS) [36] 3 Results and discussion…”

Molecular dynamics study of metal‐organic samples bombarded by kiloelectronvolt projectiles

“…Those are the MD/MC-CEM potential for Au-Au interactions, [14] the AIREBO (adaptive intermolecular reactive empirical bond order) potential for the C-C interactions of the C 60 projectile, [15] the Lennard-Jones potential for the intermolecular interactions and the Morse potential for the intramolecular interactions in PE (see Ref. [16] for the parameters).…”

Fragment distribution of thermal decomposition for lignin monomer by QMD calculations using the excited and charged model molecules

“…Some of the advanced MD methods with empirical force fields [1][2][3][4][5] have been quite successful in providing pretty good agreement with experimental energy and angular distributions of solid [6] high-energy particle bombardment of organic film [7] adsorbed on a metal substrate [8][9][10] and the bombardment of a polyethylene crystal. [11] However, we will expect the quantum molecular dynamics (QMD) (MD with MO) method to solve the motion equations automatically without using the empirical potential functions, or reactive force field.…”