scholarly journals Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo

2014 ◽  
Vol 140 (17) ◽  
pp. 174703 ◽  
Author(s):  
Stephen J. Cox ◽  
Michael D. Towler ◽  
Dario Alfè ◽  
Angelos Michaelides
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Methane Hydrate ◽  
Point Charge ◽  
Density Functional ◽  
Force Fields ◽  
Diffusion Monte Carlo ◽  
Functional Theory

Phase diagram of water–methane by first-principles thermodynamics: discovery of MH-IV and MH-V hydrates

2017 ◽  
Vol 19 (24) ◽  
pp. 15996-16002 ◽  
Author(s):  
Xiaoxiao Cao ◽  
Yingying Huang ◽  
Xue Jiang ◽  
Yan Su ◽  
Jijun Zhao
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
Monte Carlo ◽  
Energy Storage ◽  
First Principles ◽  
Methane Hydrate ◽  
Density Functional ◽  
Functional Theory ◽  
Packing Algorithm

We disclose a new dense methane hydrate phases (MH-IV) using the Monte-Carlo packing algorithm and density-functional theory (DFT) optimization, which is superior to previous reported filled ices to apply to energy storage.

Ab initio investigation on the low-lying states of LaX (X = Se, Sn, Sb)

2021 ◽  
pp. 1-6
Author(s):  
Nagat Elkahwagy ◽  
Mahmoud Abdelfatah ◽  
Atif Ismail
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Ground State ◽  
Vibrational Frequency ◽  
Density Functional ◽  
Electronic States ◽  
Diffusion Monte Carlo ◽  
Functional Theory ◽  
Diffusion Monte Carlo Method

Potential energy curves for the low-lying electronic states of the title molecules in their neutral and anionic forms have been calculated by means of the diffusion Monte Carlo method. The effect of different trial functionals has been investigated using single determinants constructed from density functional theory (DFT) orbitals with B3LYP, B3PW91, and M06-2X functions. Bond length, vibrational frequency, and electron affinity have also been numerically derived for the selected species and the ground state has been assigned. Spectroscopic parameters obtained are interpreted and compared to their isovalents, shedding some light on further investigations on the selected dimers.

scholarly journals Microstructure of Flow-Driven Suspension of Hardspheres in Cylindrical Confinement: A Dynamical Density Functional Theory and Monte Carlo Study

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11332-11344 ◽  
Author(s):  
Hsiu-Yu Yu ◽  
Zahera Jabeen ◽  
David M. Eckmann ◽  
Portonovo S. Ayyaswamy ◽  
Ravi Radhakrishnan
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Density Functional ◽  
Monte Carlo Study ◽  
Functional Theory
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