Search results for "Density matrix"

Stripe formation in doped Hubbard ladders

2004

We investigate the formation of stripes in $7\chunks \times 6$ Hubbard ladders with $4\chunks$ holes doped away from half filling using the density-matrix renormalization group (DMRG) method. A parallelized code allows us to keep enough density-matrix eigenstates (up to $m=8000$) and to study sufficiently large systems (with up to $7\chunks = 21$ rungs) to extrapolate the stripe amplitude to the limits of vanishing DMRG truncation error and infinitely long ladders. Our work gives strong evidence that stripes exist in the ground state for strong coupling ($U=12t$) but that the structures found in the hole density at weaker coupling ($U=3t$) are an artifact of the DMRG approach.

Time-dependent Landauer-Büttiker formula: Application to transient dynamics in graphene nanoribbons

2014

In this work we develop a time-dependent extension of the Landauer-B\"uttiker approach to study transient dynamics in time-dependent quantum transport through molecular junctions. A key feature of the approach is that it provides a closed integral expression for the time-dependence of the density matrix of the molecular junction after switch-on of a bias or gate potential which can be evaluated without the necessity of propagating individual single-particle orbitals. This allows for the study of time-dependent transport in large molecular systems coupled to wide band leads. As an application of the formalism we study the transient dynamics of zigzag and armchair graphene nanoribbons of diff…

Heisenberg Uncertainty Relation in Quantum Liouville Equation

2009

We consider the quantum Liouville equation and give a characterization of the solutions which satisfy the Heisenberg uncertainty relation. We analyze three cases. Initially we consider a particular solution of the quantum Liouville equation: the Wigner transformf(x,v,t) of a generic solutionψ(x;t) of the Schrödinger equation. We give a representation ofψ(x,t) by the Hermite functions. We show that the values of the variances ofxandvcalculated by using the Wigner functionf(x,v,t) coincide, respectively, with the variances of position operatorX^and conjugate momentum operatorP^obtained using the wave functionψ(x,t). Then we consider the Fourier transform of the density matrixρ(z,y,t) =ψ∗(z,t)…

Evolution of a Non-Hermitian Quantum Single-Molecule Junction at Constant Temperature

2021

This work concerns the theoretical description of the quantum dynamics of molecular junctions with thermal fluctuations and probability losses. To this end, we propose a theory for describing non-Hermitian quantum systems embedded in constant-temperature environments. Along the lines discussed in [A. Sergi et al., Symmetry 10 518 (2018)], we adopt the operator-valued Wigner formulation of quantum mechanics (wherein the density matrix depends on the points of the Wigner phase space associated to the system) and derive a non-linear equation of motion. Moreover, we introduce a model for a non-Hermitian quantum single-molecule junction (nHQSMJ). In this model the leads are mapped to a tunneling…

2019

The in-medium dynamics of heavy particles are governed by transport coefficients. The heavy quark momentum diffusion coefficient, $\ensuremath{\kappa}$, is an object of special interest in the literature, but one which has proven notoriously difficult to estimate, despite the fact that it has been computed by weak-coupling methods at next-to-leading order accuracy, and by lattice simulations of the pure SU(3) gauge theory. Another coefficient, $\ensuremath{\gamma}$, has been recently identified. It can be understood as the dispersive counterpart of $\ensuremath{\kappa}$. Little is known about $\ensuremath{\gamma}$. Both $\ensuremath{\kappa}$ and $\ensuremath{\gamma}$ are, however, of foremo…

Continuous-Variable Tomography of Solitary Electrons

2019

A method for characterising the wave-function of freely-propagating particles would provide a useful tool for developing quantum-information technologies with single electronic excitations. Previous continuous-variable quantum tomography techniques developed to analyse electronic excitations in the energy-time domain have been limited to energies close to the Fermi level. We show that a wide-band tomography of single-particle distributions is possible using energy-time filtering and that the Wigner representation of the mixed-state density matrix can be reconstructed for solitary electrons emitted by an on-demand single-electron source. These are highly localised distributions, isolated fro…

Fast evaluation of a linear number of local exchange matrices

2002

A fast method is described for evaluating multiple exchange matrices in a Gaussian atomic orbital basis. For insulators, it is asymptotically linear scaling, and is a generalization of the linear scaling exchange (LinK) method, which was formulated for a single exchange matrix [J. Chem. Phys. 109 (1998) 1663]. It is employed to evaluate exchange-type contractions of all derivative density matrices with two-electron integrals for a series of linear alkanes, linear polyacenes, and water clusters using STO-3G, 3-21G, and 6-31G* basis sets. Significant computational savings are obtained for molecules with as few as 10 non-hydrogen atoms.

High-field nuclear spin relaxation in liquids and solids

1990

The authors generalise the standard theory of nuclear spin relaxation to situations in which the Markovian approximation is not applicable. Expressions for generalised frequency-dependent spin relaxation functions are presented. They show that under high-field conditions the relaxation of longitudinal magnetisation is exponential independent of the particular time dependence of the correlation functions.

Time-dependent Landauer-B\"uttiker formalism for superconducting junctions at arbitrary temperatures

2015

We discuss an extension of our earlier work on the time-dependent Landauer--B\"uttiker formalism for noninteracting electronic transport. The formalism can without complication be extended to superconducting central regions since the Green's functions in the Nambu representation satisfy the same equations of motion which, in turn, leads to the same closed expression for the equal-time lesser Green's function, i.e., for the time-dependent reduced one-particle density matrix. We further write the finite-temperature frequency integrals in terms of known special functions thereby considerably speeding up the computation. Numerical simulations in simple normal metal -- superconductor -- normal m…

Adiabatic Elimination and Sub-space Evolution of Open Quantum Systems

2020

Efficient descriptions of open quantum systems can be obtained by performing an adiabatic elimination of the fast degrees of freedom and formulating effective operators for the slow degrees of freedom in reduced dimensions. Here, we perform the construction of effective operators in frequency space, and using the final value theorem or alternatively the Keldysh theorem, we provide a correction for the trace of the density matrix which takes into account the non trace-preserving character of the evolution. We illustrate our results with two different systems, ones where the eliminated fast subspace is constituted by a continuous set of states and ones with discrete states. Furthermore, we sh…