Quantum free‐energy calculations: Optimized Fourier path‐integral Monte Carlo computation of coupled vibrational partition functions

1992 ◽  
Vol 97 (5) ◽  
pp. 3647-3667 ◽  
Author(s):  
Robert Q. Topper ◽  
Donald G. Truhlar
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Path Integral ◽  
Free Energy Calculations ◽  
Partition Functions ◽  
Path Integral Monte Carlo ◽  
Energy Calculations ◽  
Monte Carlo Computation

TI/PIMC METHOD WITH THE TAKAHASHI–IMADA APPROXIMATION FOR THE EQUILIBRIUM CONSTANT OF THE O + HCl ⇌ OH + Cl REACTION

2013 ◽  
Vol 12 (04) ◽  
pp. 1350026 ◽  
Author(s):  
MARCIN BUCHOWIECKI
Keyword(s):  
Monte Carlo ◽  
Temperature Dependence ◽  
Equilibrium Constant ◽  
Path Integral ◽  
Thermodynamic Integration ◽  
Partition Functions ◽  
Integration Path ◽  
Path Integral Monte Carlo

The thermodynamic integration/path integral Monte Carlo (TI/PIMC) method of calculating the temperature dependence of the equilibrium constant quantum mechanically is applied to O + HCl ⇌ OH + Cl reaction. The method is based upon PIMC simulations for energies of the reactants and the products and subsequently on thermodynamic integration for the ratios of partition functions. PIMC calculations are performed with the primitive approximation (PA) and the Takahashi–Imada approximation (TIA).

Monte Carlo free energy calculations using electronic structure methods

2008 ◽  
Vol 128 (15) ◽  
pp. 154110 ◽  
Author(s):  
Daniel R. Matusek ◽  
Sébastien Osborne ◽  
Alain St-Amant
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Electronic Structure ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Electronic Structure Methods
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