aquaporins are integral membrane proteins from a larger family of major intrinsic proteins that formpores in the membrane of biological cells. aquaporins form tetramers in the cell membrane with eachmonomer acting as a water channel.in this research, the aqp4 tetramer was modeled from its pdbstructure file, then, we have performed the intraction of aquaporin4 in different temperatures (298k,300...

We present a cross-language C++/Python program for simulations of quantum mechanical systems with the use of Quantum Monte Carlo (QMC) methods. We describe a system for which to apply QMC, the algorithms of variational Monte Carlo and diffusion Monte Carlo and we describe how to implement theses methods in pure C++ and C++/Python. Furthermore we check the efficiency of the implementations in se...

Submitted for the MAR11 Meeting of The American Physical Society Spin-orbit interaction in quantum Monte Carlo LUBOS MITAS, North Carolina State University, RENE DERIAN, Institute of Physics, Slovak Academy of Sciences, SHI GUO, North Carolina State University — For spinless Hamiltonians (ie, no explicit spin operators), real space quantum Monte Carlo (QMC) methods such as variational and fixed...

We apply the Quasi Monte Carlo (QMC) and recursive numerical integration methods to evaluate the Euclidean, discretized time path-integral for the quantum mechanical anharmonic oscillator and a topological quantum mechanical rotor model. For the anharmonic oscillator both methods outperform standard Markov Chain Monte Carlo methods and show a significantly improved error scaling. For the quantu...

Dynamical spectra for Hubbard lattices and simple atoms are obtained using ground state projection (zero-temperature) quantum Monte Carlo and the maximum entropy method. For Hubbard lattices we show that results are equivalent to those obtained from maximum entropy deconvolutions of low-temperature grand canonical quantum Monte Carlo data. These calculations are resolution limited and fail to p...

Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have developed to perform QMC for the electrons coupled to a classical Monte Carlo simulation of the ions. In this method, one estimates the Born-Oppenheimer energy E(Z) ...

Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have developed to perform QMC for the electrons coupled to another MC simulation for the ions. In this method, one estimates the Born-Oppenheimer energy E(Z) where Z repr...

Quantum Monte Carlo (QMC) methods are among the most accurate for computing ground state properties of quantum systems. The two major types of QMC we use are Vari-ational Monte Carlo (VMC), which evaluates integrals arising from the variational principle , and Diffusion Monte Carlo (DMC), which stochastically projects to the ground state from a trial wave function. These methods are applied to ...

We review some of the recent development in quantumMonte Carlo (QMC) methods for models of strongly correlated electron systems. QMC is a promising general theoretical tool to study many-body systems, and has been widely applied in areas spanning condensed-matter, highenergy, and nuclear physics. Recent progress has included two new methods, the ground-state and finite-temperature constrained p...

The tunneling between the two ground states of an Ising ferromagnet is a typical example of many-body tunneling processes between two local minima, as they occur during quantum annealing. Performing quantum Monte Carlo (QMC) simulations we find that the QMC tunneling rate displays the same scaling with system size, as the rate of incoherent tunneling. The scaling in both cases is O(Δ^{2}), wher...