WavePacket: A Matlab package for numerical quantum dynamics. III: Quantum-classical simulations and surface hopping trajectories

WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum dynamics of closed and open systems, respectively, the present Part III adds fully classical and mixed quantum-classical propagations to WavePacket. In those simulations classical phase-space densities are sampled by trajectories which follow (diabatic or adiabatic) potential energy surfaces. In the vicinity of (genuine or avoided) intersections of those surfaces trajectories may switch between surfaces. To model these transitions, two classes of stochastic algorithms have been implemented: (1) J. C. Tully's fewest switches surface hopping and (2) Landau-Zener based single switch surface hopping. The latter one offers the advantage of being based on adiabatic energy gaps only, thus not requiring non-adiabatic coupling information any more. The present work describes the MATLAB version of WavePacket 6.0.2 which is essentially an object-oriented rewrite of previous versions, allowing to perform fully classical, quantum-classical and quantum-mechanical simulations on an equal footing, i.e., for the same physical system described by the same WavePacket input. The software package is hosted and further developed at the Sourceforge platform, where also extensive Wiki-documentation as well as numerous worked-out demonstration examples with animated graphics are available

Physical properties of Ce3-xTe4 below room temperature

The physical properties of polycrystalline Ce3-xTe4 were investigated by measurements of the thermoelectric properties, Hall coefficient, heat capacity, and magnetization. The fully-filled, metallic x=0 compound displays a soft ferromagnetic transition near 4K, and analysis of the corresponding heat capacity anomaly suggests a doublet ground state for Ce^{3+}. The transition is suppressed to below 2K in the insulating x=0.33 composition, revealing that magnetic order in Ce3-xTe4 is driven by an RKKY-type interaction. The thermoelectric properties trend with composition as expected from simple electron counting, and the transport properties in Ce3Te4 are observed to be similar to those in La3Te4. Trends in the low temperature thermal conductivity data reveal that the phonons are efficiently scattered by electrons, while all compositions examined have a lattice thermal conductivity near 1.2W/m/K at 200K.Comment: Submitted to Phys. Rev.

Entangled Wavefunctions from Classical Oscillator Amplitudes

In the first days of quantum mechanics Dirac pointed out an analogy between the time-dependent coefficients of an expansion of the Schr\"odinger equation and the classical position and momentum variables solving Hamilton's equations. Here it is shown that the analogy can be made an equivalence in that, in principle, systems of classical oscillators can be constructed whose position and momenta variables form time-dependent amplitudes which are identical to the complex quantum amplitudes of the coupled wavefunction of an N-level quantum system with real coupling matrix elements. Hence classical motion can reproduce quantum coherence.Comment: extended versio

Subband Engineering Even-Denominator Quantum Hall States

Proposed even-denominator fractional quantum Hall effect (FQHE) states suggest the possibility of excitations with non-Abelian braid statistics. Recent experiments on wide square quantum wells observe even-denominator FQHE even under electrostatic tilt. We theoretically analyze these structures and develop a procedure to accurately test proposed quantum Hall wavefunctions. We find that tilted wells favor partial subband polarization to yield Abelian even-denominator states. Our results show that tilting quantum wells effectively engineers different interaction potentials allowing exploration of a wide variety of even-denominator states

Supersymmetry of FRW barotropic cosmologies

Barotropic FRW cosmologies are presented from the standpoint of nonrelativistic supersymmetry. First, we reduce the barotropic FRW system of differential equations to simple harmonic oscillator differential equations. Employing the factorization procedure, the solutions of the latter equations are divided into the two classes of bosonic (nonsingular) and fermionic (singular) cosmological solutions. We next introduce a coupling parameter denoted by K between the two classes of solutions and obtain barotropic cosmologies with dissipative features acting on the scale factors and spatial curvature of the universe. The K-extended FRW equations in comoving time are presented in explicit form in the low coupling regime. The standard barotropic FRW cosmologies correspond to the dissipationless limit K =0Comment: 6 page

Nonadiabatic charged spherical evolution in the postquasistatic approximation

We apply the postquasistatic approximation, an iterative method for the evolution of self-gravitating spheres of matter, to study the evolution of dissipative and electrically charged distributions in General Relativity. We evolve nonadiabatic distributions assuming an equation of state that accounts for the anisotropy induced by the electric charge. Dissipation is described by streaming out or diffusion approximations. We match the interior solution, in noncomoving coordinates, with the Vaidya-Reissner-Nordstr\"om exterior solution. Two models are considered: i) a Schwarzschild-like shell in the diffusion limit; ii) a Schwarzschild-like interior in the free streaming limit. These toy models tell us something about the nature of the dissipative and electrically charged collapse. Diffusion stabilizes the gravitational collapse producing a spherical shell whose contraction is halted in a short characteristic hydrodynamic time. The streaming out radiation provides a more efficient mechanism for emission of energy, redistributing the electric charge on the whole sphere, while the distribution collapses indefinitely with a longer hydrodynamic time scale.Comment: 11 pages, 16 Figures. Accepted for publication in Phys Rev

Current-induced non-adiabatic spin torques and domain wall motion with spin relaxation in a ferromagnetic metallic wire

Within the s-d model description, we derive the current-driven spin torque in a ferromagnet, taking explicitly into account a spin-relaxing Caldeira-Leggett bath coupling to the s-electrons. We derive Bloch-Redfield equations of motion for the s-electron spin dynamics, and formulate a systematic gradient expansion to obtain non-adiabatic (higher-order) corrections to the well-known adiabatic (first-order) spin torque. We provide simple analytical expressions for the second-order spin torque. The theory is applied to current-driven domain wall motion. Second-order contributions imply a deformation of a transverse tail-to-tail domain wall. The wall center still moves with a constant velocity that now depends on the spin-polarized current in a non-trivial manner.Comment: Phys. Rev. B, in press, replaced with published versio

Segregation by thermal diffusion in granular shear flows

Segregation by thermal diffusion of an intruder immersed in a sheared granular gas is analyzed from the (inelastic) Boltzmann equation. Segregation is induced by the presence of a temperature gradient orthogonal to the shear flow plane and parallel to gravity. We show that, like in analogous systems without shear, the segregation criterion yields a transition between upwards segregation and downwards segregation. The form of the phase diagrams is illustrated in detail showing that they depend sensitively on the value of gravity relative to the thermal gradient. Two specific situations are considered: i) absence of gravity, and ii) homogeneous temperature. We find that both mechanisms (upwards and downwards segregation) are stronger and more clearly separated when compared with segregation criteria in systems without shear.Comment: 8 figures. To appear in J. Stat. Mec

Roles of Candida albicans Mig1 and Mig2 in glucose repression, pathogenicity traits, and SNF1 essentiality.

Metabolic adaptation is linked to the ability of the opportunistic pathogen Candida albicans to colonize and cause infection in diverse host tissues. One way that C. albicans controls its metabolism is through the glucose repression pathway, where expression of alternative carbon source utilization genes is repressed in the presence of its preferred carbon source, glucose. Here we carry out genetic and gene expression studies that identify transcription factors Mig1 and Mig2 as mediators of glucose repression in C. albicans. The well-studied Mig1/2 orthologs ScMig1/2 mediate glucose repression in the yeast Saccharomyces cerevisiae; our data argue that C. albicans Mig1/2 function similarly as repressors of alternative carbon source utilization genes. However, Mig1/2 functions have several distinctive features in C. albicans. First, Mig1 and Mig2 have more co-equal roles in gene regulation than their S. cerevisiae orthologs. Second, Mig1 is regulated at the level of protein accumulation, more akin to ScMig2 than ScMig1. Third, Mig1 and Mig2 are together required for a unique aspect of C. albicans biology, the expression of several pathogenicity traits. Such Mig1/2-dependent traits include the abilities to form hyphae and biofilm, tolerance of cell wall inhibitors, and ability to damage macrophage-like cells and human endothelial cells. Finally, Mig1 is required for a puzzling feature of C. albicans biology that is not shared with S. cerevisiae: the essentiality of the Snf1 protein kinase, a central eukaryotic carbon metabolism regulator. Our results integrate Mig1 and Mig2 into the C. albicans glucose repression pathway and illuminate connections among carbon control, pathogenicity, and Snf1 essentiality