arXiv subjects

Alessandro Sergi

Publications and source records attributed to Alessandro Sergi.

35 records · Page 2Linked to original sources

arXiv2013

Quantum Dynamics in Classical Spin Baths

A formalism for studying the dynamics of quantum systems embedded in classical spin baths is introduced. The theory is based on generalized antisymmetric brackets and predicts the presence of open-path off-diagonal geometric phases in the evolution of the density matrix. The weak coupling limit of the equation can be integrated by standard algorithms and provides a non-Markovian approach to the computer simulation of quantum systems in classical spin environments. It is expected that the theory and numerical schemes presented here have a wide applicability.

quant-ph↗

arXiv2013

Quantum dynamics of a nano-rod under compression

A nano-rod under compression, which is capacitively coupled to a Cooper-pair box, can be modeled in terms of a quartic oscillator linearly interacting with a tunnelling pseudo-spin. We have integrated numerically the quantum dynamics of this system in the partial Wigner representation and calculated the pseudo-spin population difference. Depending on the coupling, we have verified that the quantum tunnelling of the oscillator can lead to a more effective reduction of the Rabi oscillation amplitude of the pseudo-spin. Such findings suggests an experimental set-up that might be able to discriminate between the quantum and the classical motion of a nano-rod.

quant-ph↗

arXiv2011

Matrix Algebras in Non-Hermitian Quantum Mechanics

In principle, non-Hermitian quantum equations of motion can be formulated using as a starting point either the Heisenberg's or the Schrödinger's picture of quantum dynamics. Here it is shown in both cases how to map the algebra of commutators, defining the time evolution in terms of a non-Hermitian Hamiltonian, onto a non-Hamiltonian algebra with a Hermitian Hamiltonian. The logic behind such a derivation is reversible, so that any Hermitian Hamiltonian can be used in the formulation of non-Hermitian dynamics through a suitable algebra of generalized (non-Hamiltonian) commutators. These results provide a general structure (a template) for non-Hermitian equations of motion to be used in the computer simulation of open quantum systems dynamics.

quant-ph↗

arXiv2010

Stochastic Simulation of Nonadiabatic Dynamics at Long Time

Using a generalized energy-conserving transition probability, it is shown how nonadiabatic calculations, within the Wigner-Heisenberg representation of quantum mechanics, can be reliably extended to far longer times than those allowed by a primitive sampling scheme. Tackling the spin-boson model as a paradigmatic example, substantial numerical evidence is provided that effective integration of the dynamics can be achieved for a wide range of temperatures and friction.

quant-ph↗

arXiv2010

Bulgac-Kusnezov-Nosé-Hoover thermostats

In this paper we formulate Bulgac-Kusnezov constant temperature dynamics in phase space by means of non-Hamiltonian brackets. Two generalized versions of the dynamics are similarly defined: one where the Bulgac-Kusnezov demons are globally controlled by means of a single additional Nosé variable, and another where each demon is coupled to an independent Nosé-Hoover thermostat. Numerically stable and efficient measure-preserving time-reversible algorithms are derived in a systematic way for each case. The chaotic properties of the different phase space flows are numerically illustrated through the paradigmatic example of the one-dimensional harmonic oscillator. It is found that, while the simple Bulgac-Kusnezov thermostat is apparently not ergodic, both of the Nosé-Hoover controlled dynamics sample the canonical distribution correctly.

cond-mat.stat-mech↗

arXiv2010

Sampling of quantum dynamics at long time

The principle of energy conservation leads to a generalized choice of transition probability in a piecewise adiabatic representation of quantum(-classical) dynamics. Significant improvement (almost an order of magnitude, depending on the parameters of the calculation) over previous schemes is achieved. Novel perspectives for theoretical calculations in coherent many-body systems are opened.

quant-ph↗

arXiv2009

Quantum Biology

A critical assessment of the recent developments of molecular biology is presented. The thesis that they do not lead to a conceptual understanding of life and biological systems is defended. Maturana and Varela's concept of autopoiesis is briefly sketched and its logical circularity avoided by postulating the existence of underlying {\it living processes}, entailing amplification from the microscopic to the macroscopic scale, with increasing complexity in the passage from one scale to the other. Following such a line of thought, the currently accepted model of condensed matter, which is based on electrostatics and short-ranged forces, is criticized. It is suggested that the correct interpretation of quantum dispersion forces (van der Waals, hydrogen bonding, and so on) as quantum coherence effects hints at the necessity of including long-ranged forces (or mechanisms for them) in condensed matter theories of biological processes. Some quantum effects in biology are reviewed and quantum mechanics is acknowledged as conceptually important to biology since without it most (if not all) of the biological structures and signalling processes would not even exist. Moreover, it is suggested that long-range quantum coherent dynamics, including electron polarization, may be invoked to explain signal amplification process in biological systems in general.

physics.gen-ph↗

arXiv2009

Numerical and Analytical Approach to the Quantum Dynamics of Two Coupled Spins in Bosonic Baths

The quantum dynamics of a spin chain interacting with multiple bosonic baths is described in a mixed Wigner-Heisenberg representation. The formalism is illustrated by simulating the time evolution of the reduced density matrix of two coupled spins, where each spin is also coupled to its own bath of harmonic oscillators. In order to prove the validity of the approach, an analytical solution in the Born-Markov approximation is found. The agreement between the two methods is shown.

quant-ph↗

arXiv2007

Nosé-Hoover Dynamics in Quantum Phase Space

Thermal fluctuations in time-dependent quantum processes are treated by a constant-temperature generalization of Wigner's formulation of quantum mechanics in phase space. To this end, quantum Nosè-Hoover dynamics is defined by generalizing the Moyal bracket. Computational applications of the formalism, together with further theoretical developments, are discussed.

quant-ph↗

arXiv2007

Deterministic constant-temperature dynamics for dissipative quantum systems

A novel method is introduced in order to treat the dissipative dynamics of quantum systems interacting with a bath of classical degrees of freedom. The method is based upon an extension of the Nosè-Hoover chain (constant temperature) dynamics to quantum-classical systems. Both adiabatic and nonadiabatic numerical calculations on the relaxation dynamics of the spin-boson model show that the quantum-classical Nosè-Hoover chain dynamics represents the thermal noise of the bath in an accurate and simple way. Numerical comparisons, both with the constant energy calculation and with the quantum-classical Brownian motion treatment of the bath, show that the quantum-classical Nosè-Hoover Chain dynamics can be used to introduce dissipation in the evolution of a quantum subsystem even with just one degree of freedom for the bath. The algorithm can be computationally advantageous in modeling, within computer simulation, the dynamics of a quantum subsystem interacting with complex molecular environments.

quant-ph↗

arXiv2007

On the Geometry and Entropy of Non-Hamiltonian Phase Space

We analyze the equilibrium statistical mechanics of canonical, non-canonical and non-Hamiltonian equations of motion by throwing light into the peculiar geometric structure of phase space. Some fundamental issues regarding time translation and phase space measure are clarified. In particular, we emphasize that a phase space measure should be defined by means of the Jacobian of the transformation between different types of coordinates since such a determinant is different from zero in the non-canonical case even if the phase space compressibility is null. Instead, the Jacobian determinant associated with phase space flows is unity whenever non-canonical coordinates lead to a vanishing compressibility, so that its use in order to define a measure may not be always correct. To better illustrate this point, we derive a mathematical condition for defining non-Hamiltonian phase space flows with zero compressibility. The Jacobian determinant associated with time evolution in phase space is altogether useful for analyzing time translation invariance. The proper definition of a phase space measure is particularly important when defining the entropy functional in the canonical, non-canonical, and non-Hamiltonian cases. We show how the use of relative entropies can circumvent some subtle problems that are encountered when dealing with continuous probability distributions and phase space measures. Finally, a maximum (relative) entropy principle is formulated for non-canonical and non-Hamiltonian phase space flows.

cond-mat.stat-mech↗

arXiv2007

Quantum-Classical Dynamics of Wave Fields

An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled non-linear equations that can be written by means of a suitable non-Hamiltonian bracket. As an example, the theory is applied to the relaxation dynamics of the spin-boson model. In the adiabatic limit, a good agreement with calculations performed by the operator approach is obtained. Moreover, the theory proposed in this paper can take nonadiabatic effects into account without resorting to surface-hopping approximations. Hence, the results obtained follow qualitatively those of previous surface-hopping calculations and increase by a factor of (at least) two the time length over which nonadiabatic dynamics can be propagated with small statistical errors. Moreover, it is worth to note that the dynamics of quantum-classical wave fields here proposed is a straightforward non-Hamiltonian generalization of the formalism for non-linear quantum mechanics that Weinberg introduced recently.

quant-ph↗

arXiv2005

Statistical Mechanics of Quantum-Classical Systems with Holonomic Constraints

The statistical mechanics of quantum-classical systems with holonomic constraints is formulated rigorously by unifying the classical Dirac bracket and the quantum-classical bracket in matrix form. The resulting Dirac quantum-classical theory, which conserves the holonomic constraints exactly, is then used to formulate time evolution and statistical mechanics. The correct momentum-jump approximation for constrained system arises naturally from this formalism. Finally, in analogy with what was found in the classical case, it is shown that the rigorous linear response function of constrained quantum-classical systems contains non-trivial additional terms which are absent in the response of unconstrained systems.

quant-ph↗

arXiv2005

Non-Hamiltonian Commutators in Quantum Mechanics

The symplectic structure of quantum commutators is first unveiled and then exploited to introduce generalized non-Hamiltonian brackets in quantum mechanics. It is easily recognized that quantum-classical systems are described by a particular realization of such a bracket. In light of previous work, this introduces a unified approach to classical and quantum-classical non-Hamiltonian dynamics. In order to illustrate the use of non-Hamiltonian commutators, it is shown how to define thermodynamic constraints in quantum-classical systems. In particular, quantum-classical Nosé-Hoover equations of motion and the associated stationary density matrix are derived. The non-Hamiltonian commutators for both Nosé-Hoover chains and Nosé-Andersen (constant-pressure constant temperature) dynamics are also given. Perspectives of the formalism are discussed.

quant-ph↗

arXiv2005

Phase space flows for non-Hamiltonian systems with constraints

In this paper, non-Hamiltonian systems with holonomic constraints are treated by a generalization of Dirac's formalism. Non-Hamiltonian phase space flows can be described by generalized antisymmetric brackets or by general Liouville operators which cannot be derived from brackets. Both situations are treated. In the first case, a Nosé-Dirac bracket is introduced as an example. In the second one, Dirac's recipe for projecting out constrained variables from time translation operators is generalized and then applied to non-Hamiltonian linear response. Dirac's formalism avoids spurious terms in the response function of constrained systems. However, corrections coming from phase space measure must be considered for general perturbations.

cond-mat.stat-mech↗

arXiv2005

Variational principle and phase space measure in non-canonical coordinates

Non-canonical equations of motion are derived from a variational principle written in symplectic form. The invariant measure of phase space and the covariant expression for the entropy are derived from non-canonical transformations of coordinates. This shows that the geometry of non-canonical phase space is non trivial even if dynamics has no compressibility.

cond-mat.stat-mech↗

arXiv2004

Quantum-Classical Limit of Quantum Correlation Functions

A quantum-classical limit of the canonical equilibrium time correlation function for a quantum system is derived. The quantum-classical limit for the dynamics is obtained for quantum systems comprising a subsystem of light particles in a bath of heavy quantum particles. In this limit the time evolution of operators is determined by a quantum-classical Liouville operator but the full equilibrium canonical statistical description of the initial condition is retained. The quantum-classical correlation function expressions derived here provide a way to simulate the transport properties of quantum systems using quantum-classical surface-hopping dynamics combined with sampling schemes for the quantum equilibrium structure of both the subsystem of interest and its environment.

cond-mat.stat-mech↗