Improved torque estimator for condensed-phase quasicentroid molecular dynamics

被引:6
作者
Trenins, George [1 ]
Haggard, Christopher [2 ]
Althorpe, Stuart C. [2 ]
机构
[1] Swiss Fed Inst Technol, Lab Phys Chem, CH-8093 Zurich, Switzerland
[2] Univ Cambridge, Yusuf Hamied Dept Chem, Lensfield Rd, Cambridge CB2 1EW, England
基金
英国工程与自然科学研究理事会;
关键词
STATISTICAL-MECHANICS; WATER;
D O I
10.1063/5.0129482
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We describe improvements to the quasicentroid molecular dynamics (QCMD) path-integral method, which was developed recently for computing the infrared spectra of condensed-phase systems. The main development is an improved estimator for the intermolecular torque on the quasicentroid. When applied to qTIP4P/F liquid water and ice, the new estimator is found to remove an artificial 25 cm(-1) red shift from the libration bands, to increase slightly the intensity of the OH stretch band in the liquid, and to reduce small errors noted previously in the QCMD radial distribution functions. We also modify the mass-scaling used in the adiabatic QCMD algorithm, which allows the molecular dynamics timestep to be quadrupled, thus reducing the expense of a QCMD calculation to twice that of Cartesian centroid molecular dynamics for qTIP4P/F liquid water at 300 K, and eight times for ice at 150 K. (C) 2022 Author(s).
引用
收藏
页数:7
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