Variational upper and lower bounds on quantum free energy and energy differences via path integral Monte Carlo

Hogenson, Gordon J.; Reinhardt, William P.
March 1995
Journal of Chemical Physics;3/8/1995, Vol. 102 Issue 10, p4151
Academic Journal
A newly developed variational method for obtaining upper and lower bounds on free energy changes is extended to quantum systems. The convergence of the upper and lower bounds is demonstrated for simple test cases in one and three dimensions, using various path integral Monte Carlo methods, including the ‘‘bead’’ method, the Fourier component method, and multigrid techniques. © 1995 American Institute of Physics.


Related Articles

  • Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm. Clark, Bryan K.; Morales, Miguel A.; McMinis, Jeremy; Kim, Jeongnim; Scuseria, Gustavo E. // Journal of Chemical Physics;12/28/2011, Vol. 135 Issue 24, p244105 

    Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational ansatz in electronic structure, more sophisticated wave...

  • Approaching chemical accuracy with quantum Monte Carlo. Petruzielo, F. R.; Toulouse, Julien; Umrigar, C. J. // Journal of Chemical Physics;3/28/2012, Vol. 136 Issue 12, p124116 

    A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis...

  • Transcorrelated calculations of homogeneous electron gases. Luo, Hongjun // Journal of Chemical Physics;6/14/2012, Vol. 136 Issue 22, p224111 

    We have constructed the complete transcorrelated equation for homogeneous electron gases and investigated this equation on two- and three-dimensional systems. Correct asymptotic behaviours of the correlation factors can be easily obtained from the transcorrelated equation, both the long-range...

  • A variational Monte Carlo study of the 2s-2p near degeneracy in beryllium, boron, and carbon atoms. Sarsa, A.; Galvez, F.J. // Journal of Chemical Physics;9/1/1998, Vol. 109 Issue 9, p3346 

    Examines the application of the variational Monte Carlo method to study beryllium, boron and carbon atoms. Use of an explicitly correlated wave function to include the dynamic correlation in electrons; Description of the nondynamic correlation due to the 2s-2p near degeneracy effect;...

  • A variational theory of classical solids. Kang, Hong Seok; Ree, Francis H. // Journal of Chemical Physics;8/15/1993, Vol. 99 Issue 4, p2985 

    We present a variational theory of classical solids based on an inverse 12th-power repulsive reference system. The reference system is in turn represented by a hard-sphere system and an analytic term which is similar to the term accounting for the softness of the inverse 12th-power repulsion in...

  • Statistical sampling of semiclassical distributions: Calculating quantum mechanical effects using Metropolis Monte Carlo. Sun, Sean X.; Miller, William H. // Journal of Chemical Physics;9/22/2002, Vol. 117 Issue 12, p5522 

    A statistical sampling method is proposed for computing oscillatory integrals associated with the semiclassical initial value representation. The semiclassical expression is rewritten as an integral over a phase distribution P(s). The phase distribution is obtained from Metropolis sampling of...

  • Quantum Monte Carlo investigation of the 2D Heisenberg model with S=1/2. Aplesnin, S. S. // Physics of the Solid State;Jan99, Vol. 41 Issue 1, p103 

    The two-dimensional (2D) Heisenberg model with anisotropic exchange (? = 1 - J[sub x]/J[sub z]) and S = 1/2 is investigated by the quantum Monte Carlo method. The energy, susceptibility, specific heat, spin-spin correlation functions, and correlation radius are calculated. The sublattice...

  • Exact quantum Monte Carlo process for the statistics of discrete systems. Prokof�ev, N. V.; Svistunov, B. V.; Tupitsyn, I. S. // JETP Letters;12/25/96, Vol. 64 Issue 12, p911 

    We propose an exact Monte Carlo approach for the statistics of discrete quantum systems that does not employ the standard partition of the imaginary time into a mesh and does not contain small parameters. The method operates with discrete objects � kinks, describing virtual transitions at...

  • Treatment of broadening in Monte Carlo calculations of quantum transport. Lin, J.; Chiu, L. C. // Applied Physics Letters;12/15/1985, Vol. 47 Issue 12, p1304 

    By employing a simple two-level system, it is shown that modification of the traditional Monte Carlo technique is necessary for solving the transport equation when quantum mechanical broadening is included. In Monte Carlo calculations, inclusion of broadening may lead to unphysical and...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics