scholarly journals Accurate Isomerization Enthalpy and Investigation of the Errors in Density Functional Theory for Dihydroazulene/Vinylheptafulvene Photochromism Using Diffusion Monte Carlo

2017 ◽  
Vol 121 (48) ◽  
pp. 26677-26685 ◽  
Author(s):  
Kayahan Saritas ◽  
Jeffrey C. Grossman
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Density Functional ◽  
Diffusion Monte Carlo ◽  
Functional Theory

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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