An exact representation of the fermion dynamics in terms of Poisson processes and its connection with Monte Carlo algorithms

We present a simple derivation of a Feynman-Kac type formula to study fermionic systems. In this approach the real time or the imaginary time dynamics is expressed in terms of the evolution of a collection of Poisson processes. A computer implementation of this formula leads to a family of algorithms parametrized by the values of the jump rates of the Poisson processes. From these an optimal algorithm can be chosen which coincides with the Green Function Monte Carlo method in the limit when the latter becomes exact.Comment: 4 pages, 1 PostScript figure, REVTe

First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic system

We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for parallelization that includes special features to deal with the augmented charge in the contest of Vanderbilt's ultrasoft pseudopotentials. We also discuss a simple approach to model molecular systems with a net charge and/or large dipole/quadrupole moments. We present test applications to manganese and iron porphyrins representative of a large class of biologically relevant metallorganic systems. Our results show that accurate Density-Functional Theory calculations on systems with several hundred atoms are feasible with access to moderate computational resources.Comment: 29 pages, 4 Postscript figures, revtex

Comment on "Why quantum mechanics cannot be formulated as a Markov process"

In the paper with the above title, D. T. Gillespie [Phys. Rev. A 49, 1607, (1994)] claims that the theory of Markov stochastic processes cannot provide an adequate mathematical framework for quantum mechanics. In conjunction with the specific quantum dynamics considered there, we give a general analysis of the associated dichotomic jump processes. If we assume that Gillespie's "measurement probabilities" \it are \rm the transition probabilities of a stochastic process, then the process must have an invariant (time independent) probability measure. Alternatively, if we demand the probability measure of the process to follow the quantally implemented (via the Born statistical postulate) evolution, then we arrive at the jump process which \it can \rm be interpreted as a Markov process if restricted to a suitable duration time. However, there is no corresponding Markov process consistent with the $Z_2$ event space assumption, if we require its existence for all times $t\in R_+$.Comment: Latex file, resubm. to Phys. Rev.

Exact ground state for a class of matrix Hamiltonian models: quantum phase transition and universality in the thermodynamic limit

By using a recently proposed probabilistic approach, we determine the exact ground state of a class of matrix Hamiltonian models characterized by the fact that in the thermodynamic limit the multiplicities of the potential values assumed by the system during its evolution are distributed according to a multinomial probability density. The class includes i) the uniformly fully connected models, namely a collection of states all connected with equal hopping coefficients and in the presence of a potential operator with arbitrary levels and degeneracies, and ii) the random potential systems, in which the hopping operator is generic and arbitrary potential levels are assigned randomly to the states with arbitrary probabilities. For this class of models we find a universal thermodynamic limit characterized only by the levels of the potential, rescaled by the ground-state energy of the system for zero potential, and by the corresponding degeneracies (probabilities). If the degeneracy (probability) of the lowest potential level tends to zero, the ground state of the system undergoes a quantum phase transition between a normal phase and a frozen phase with zero hopping energy. In the frozen phase the ground state condensates into the subspace spanned by the states of the system associated with the lowest potential level.Comment: 31 pages, 13 figure

MARKOV DIFFUSIONS IN COMOVING COORDINATES AND STOCHASTIC QUANTIZATION OF THE FREE RELATIVISTIC SPINLESS PARTICLE

We revisit the classical approach of comoving coordinates in relativistic hydrodynamics and we give a constructive proof for their global existence under suitable conditions which is proper for stochastic quantization. We show that it is possible to assign stochastic kinematics for the free relativistic spinless particle as a Markov diffusion globally defined on ${\sf M}^4$. Then introducing dynamics by means of a stochastic variational principle with Einstein's action, we are lead to positive-energy solutions of Klein-Gordon equation. The procedure exhibits relativistic covariance properties.Comment: 31 pages + 1 figure available upon request; Plain REVTe