Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e+] (X = Li, Na, and K)

2014 ◽  
Vol 68 (3) ◽  
Author(s):  
Yurika Yamada ◽  
Yukiumi Kita ◽  
Masanori Tachikawa ◽  
Mike D. Towler ◽  
Richard J. Needs
Keyword(s):  
Monte Carlo ◽  
Alkali Metal ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Quantum Monte Carlo ◽  
Metal Hydrides ◽  
High Level

Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides

2011 ◽  
Vol 135 (5) ◽  
pp. 054108 ◽  
Author(s):  
Yukiumi Kita ◽  
Ryo Maezono ◽  
Masanori Tachikawa ◽  
Mike D. Towler ◽  
Richard J. Needs
Keyword(s):  
Monte Carlo ◽  
Alkali Metal ◽  
Ab Initio ◽  
Quantum Monte Carlo ◽  
Metal Hydrides ◽  
Monte Carlo Study

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures

2003 ◽  
Vol 107 (29) ◽  
pp. 5617-5630 ◽  
Author(s):  
Michael B. Sullivan ◽  
Mark A. Iron ◽  
Paul C. Redfern ◽  
Jan M. L. Martin ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Heats Of Formation ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
High Level

scholarly journals Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

2015 ◽  
Vol 142 (14) ◽  
pp. 144111 ◽  
Author(s):  
Andrea Zen ◽  
Ye Luo ◽  
Guglielmo Mazzola ◽  
Leonardo Guidoni ◽  
Sandro Sorella
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Quantum Monte Carlo ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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