Search results for "quantum mechanics"

Multi-level coupled cluster theory

2014

We present a general formalism where different levels of coupled cluster theory can be applied to different parts of the molecular system. The system is partitioned into subsystems by Cholesky decomposition of the one-electron Hartree-Fock density matrix. In this way the system can be divided across chemical bonds without discontinuities arising. The coupled cluster wave function is defined in terms of cluster operators for each part and these are determined from a set of coupled equations. The total wave function fulfills the Pauli-principle across all borders and levels of electron correlation. We develop the associated response theory for this multi-level coupled cluster theory and prese…

Many-particle Green's functions

2013

Anomalous d-like surface resonances on Mo(110) analyzed by time-of-flight momentum microscopy.

2015

The electronic surface states on Mo(110) have been investigated using time-of-flight momentum microscopy with synchrotron radiation (hν=35 eV). This novel angle-resolved photoemission approach yields a simultaneous acquisition of the E-vs-k spectral function in the full surface Brillouin zone and several eV energy interval. (kx,ky,EB)-maps with 3.4 A(-1) diameter reveal a rich structure of d-like surface resonances in the spin-orbit induced partial band gap. Calculations using the one-step model in its density matrix formulation predict an anomalous state with Dirac-like signature and Rashba spin texture crossing the bandgap at Γ¯ and EB=1.2 eV. The experiment shows that the linear dispersi…

Density gradient expansion of correlation functions

2013

We present a general scheme based on nonlinear response theory to calculate the expansion of correlation functions such as the pair-correlation function or the exchange-correlation hole of an inhomogeneous many-particle system in terms of density derivatives of arbitrary order. We further derive a consistency condition that is necessary for the existence of the gradient expansion. This condition is used to carry out an infinite summation of terms involving response functions up to infinite order from which it follows that the coefficient functions of the gradient expansion can be expressed in terms the local density profile rather than the background density around which the expansion is ca…

Towards a kinetic theory for fermions with quantum coherence

2008

A new density matrix and corresponding quantum kinetic equations are introduced for fermions undergoing coherent evolution either in time (coherent particle production) or in space (quantum reflection). A central element in our derivation is finding new spectral solutions for the 2-point Green's functions written in the Wigner representation, that are carrying the information of the quantum coherence. Physically observable density matrix is then defined from the bare singular 2-point function by convoluting it with the extrenous information about the state of the system. The formalism is shown to reproduce familiar results from the Dirac equation approach, like Klein problem and nonlocal re…

Quantum kinetic theory for fermions in temporally varying backrounds

2008

We derive quantum kinetic equations for fermions in a homogeneous time-dependent background in presence of decohering collisions, by use of the Schwinger-Keldysh CTP-formalism. The quantum coherence (between particles and antiparticles) is found to arise from new spectral solutions for the dynamical 2-point correlation function in the mean field limit. The physical density matrix $\rho$ and its dynamics is shown to be necessarily dependent on the extrenous information on the system, and expressions that relate $\rho$ to fundamental coherence functions and fermionic particle and antiparticle numbers are derived. For an interacting system we demonstrate how smooth decoherence effects are indu…

Coherent quasiparticle approximation (cQPA) and nonlocal coherence

2010

We show that the dynamical Wigner functions for noninteracting fermions and bosons can have complex singularity structures with a number of new solutions accompanying the usual mass-shell dispersion relations. These new shell solutions are shown to encode the information of the quantum coherence between particles and antiparticles, left and right moving chiral states and/or between different flavour states. Analogously to the usual derivation of the Boltzmann equation, we impose this extended phase space structure on the full interacting theory. This extension of the quasiparticle approximation gives rise to a self-consistent equation of motion for a density matrix that combines the quantum…

Kinetic transport theory with quantum coherence

2008

We derive transport equations for fermions and bosons in spatially or temporally varying backgrounds with special symmetries, by use of the Schwinger-Keldysh formalism. In a noninteracting theory the coherence information is shown to be encoded in new singular shells for the 2-point function. Imposing this phase space structure to the interacting theory leads to a a self-consistent equation of motion for a physcial density matrix, including coherence and a well defined collision integral. The method is applied e.g. to demonstrate how an initially coherent out-of-equlibrium state approaches equlibrium through decoherence and thermalization.

Witnessing non-Markovian effects of quantum processes through Hilbert-Schmidt speed

2020

Non-Markovian effects can speed up the dynamics of quantum systems while the limits of the evolution time can be derived by quantifiers of quantum statistical speed. We introduce a witness for characterizing the non-Markovianity of quantum evolutions through the Hilbert-Schmidt speed (HSS), which is a special type of quantum statistical speed. This witness has the advantage of not requiring diagonalization of evolved density matrix. Its sensitivity is investigated by considering several paradigmatic instances of open quantum systems, such as one qubit subject to phase-covariant noise and Pauli channel, two independent qubits locally interacting with leaky cavities, V-type and $\Lambda $-typ…

Landau-Zener problem in a three-level neutrino system with non-linear time dependence

2006

We consider the level-crossing problem in a three-level system with non-linearly time-varying Hamiltonian (time-dependence $t^{-3}$). We study the validity of the so-called independent crossing approximation in the Landau-Zener model by making comparison with results obtained numerically in density matrix approach. We also demonstrate the failure of the so-called "nearest zero" approximation of the Landau-Zener level-crossing probability integral.