Abstract: The nonadiabatic dynamics of a many-body system driven through a quantum critical point can be controlled using counterdiabatic driving, where the formation of excitations is suppressed by assisting the dynamics with auxiliary multiple-body nonlocal interactions. We propose an alternative scheme which circumvents practical challenges to realize shortcuts to adiabaticity in mesoscopic systems by tailoring the functional form of the auxiliary counterdiabatic interactions. A driving scheme resorting in short-range few-body interactions is shown to generate an effectively adiabatic dynamics.

Abstract: Purpose To evaluate the error in T1 estimates using inversion-recovery-based T1 mapping due to imperfect inversion and to perform a systematic study of adiabatic inversion pulse designs in order to maximize inversion efficiency for values of transverse relaxation (T2) in the myocardium subject to a peak power constraint. Methods The inversion factor for hyperbolic secant and tangent/hyperbolic tangent adiabatic full passage waveforms was calculated using Bloch equations. A brute-force search was conducted for design parameters: pulse duration, frequency range, shape parameters, and peak amplitude. A design was selected that maximized the inversion factor over a specified range of amplitude and off-resonance and validated using phantom measurements. Empirical correction for imperfect inversion was performed. Results The tangent/hyperbolic tangent adiabatic pulse was found to outperform hyperbolic secant designs and achieve an inversion factor of 0.96 within ±150 Hz over 25% amplitude range with 14.7 µT peak amplitude. T1 mapping errors of the selected design due to imperfect inversion was ∼4% and could be corrected to <1%. Conclusions Nonideal inversion leads to significant errors in inversion-recovery-based T1 mapping. The inversion efficiency of adiabatic pulses is sensitive to transverse relaxation. The tangent/hyperbolic tangent design achieved the best performance subject to the peak amplitude constraint. Magn Reson Med 71:1428–1434, 2014. © 2013 Wiley Periodicals, Inc.

Abstract: Exploring the power spectrum of fluctuations and velocities in the intracluster medium (ICM) can help us to probe the gas physics of galaxy clusters. Using high-resolution 3D plasma simulations, we study the statistics of the velocity field and its intimate relation with the ICM thermodynamic perturbations. The normalization of the ICM spectrum (related to density, entropy, or pressure fluctuations) is linearly tied to the level of large-scale motions, which excite both gravity and sound waves due to stratification. For a low 3D Mach number M ~ 0.25, gravity waves mainly drive entropy perturbations, which are traced by preferentially tangential turbulence. For M > 0.5, sound waves start to significantly contribute and pass the leading role to compressive pressure fluctuations, which are associated with isotropic (or slightly radial) turbulence. Density and temperature fluctuations are then characterized by the dominant process: isobaric (low M ), adiabatic (high M ), or isothermal (strong conduction). Most clusters reside in the intermediate regime, showing a mixture of gravity and sound waves, hence drifting toward isotropic velocities. Remarkably, regardless of the regime, the variance of density perturbations is comparable to the 1D Mach number, M 1D ~ δρ /ρ . This linear relation allows us to easily convert between gas motions and ICM perturbations (δρ /ρ , XMM data and by the forthcoming Astro-H mission. At intermediate and small scales (10–100 kpc), the turbulent velocities develop a tight Kolmogorov cascade. The thermodynamic perturbations (which can be generally described by log-normal distributions) act as effective tracers of the velocity field, in broad agreement with the Kolmogorov-Obukhov-Corrsin advection theory. The cluster radial gradients and compressive features induce a flattening in the cascade of the perturbations. Thermal conduction, on the other hand, acts to damp the thermodynamic fluctuations, washing out the filamentary structures and steepening the spectrum, while leaving the velocity cascade unaltered. The ratio of the velocity and density spectrum thus inverts the downtrend shown by the non-diffusive models, as it widens up to ~5. This new key diagnostic can robustly probe the presence of conductivity in the ICM. We produce X-ray images of the velocity field, showing how future missions (e.g. Astro-H, Athena ) can detect velocity dispersions of a few 100 km s-1 (M > 0.1 in massive clusters), allowing us to calibrate the linear relation and to constrain relative perturbations down to just a few percent.

Abstract: The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We address it in the adiabatic harmonic approximation, based on first principles (e.g., density-functional theory), from different points of view: directly from atomic position fluctuations or, alternatively, from Janak’s theorem generalized to the case where the Helmholtz free energy, including the vibrational entropy, is used.We prove their equivalence, based on the usual form of Janak’s theorem and on the dynamical equation. We then also place the Allen-Heine-Cardona (AHC) theory of the renormalization in a first-principles context. The AHC theory relies on the rigid-ion approximation, and naturally leads to a self-energy (Fan) contribution and a Debye-Waller contribution. Such a splitting can also be done for the complete harmonic adiabatic expression, in which the rigid-ion approximation is not required. A numerical study within the density-functional perturbation theory framework allows us to compare the AHC theory with frozen-phonon calculations, with or without the rigid-ion approximation. For the two different numerical approaches without non-rigid-ion terms, the agreement is better than 7 μeV in the case of diamond, which represent an agreement to five significant digits. The magnitude of the non-rigid-ion terms in this case is also presented, distinguishing specific phonon modes contributions to different electronic eigenenergies.

Abstract: A feasibility study of quantum simulation of lattice gauge models is performed, showing rapid convergence with increasing number of dimensions of the chosen representation, robustness to noise, and the possibility of adiabatic preparation of the ground state.

Abstract: Exploring the ICM power spectrum can help us to probe the physics of galaxy clusters. Using high-resolution 3D plasma simulations, we study the statistics of the velocity field and its relation with the thermodynamic perturbations. The normalization of the ICM spectrum (density, entropy, or pressure) is linearly tied to the level of large-scale motions, which excite both gravity and sound waves due to stratification. For low 3D Mach number M~0.25, gravity waves mainly drive entropy perturbations, traced by preferentially tangential turbulence. For M>0.5, sound waves start to significantly contribute, passing the leading role to compressive pressure fluctuations, associated with isotropic (or slightly radial) turbulence. Density and temperature fluctuations are then characterized by the dominant process: isobaric (low M), adiabatic (high M), or isothermal (strong conduction). Most clusters reside in the intermediate regime, showing a mixture of gravity and sound waves, hence drifting towards isotropic velocities. Remarkably, regardless of the regime, the variance of density perturbations is comparable to the 1D Mach number. This linear relation allows to easily convert between gas motions and ICM perturbations, which can be exploited by Chandra, XMM data and by the forthcoming Astro-H. At intermediate and small scales (10-100 kpc), the turbulent velocities develop a Kolmogorov cascade. The thermodynamic perturbations act as effective tracers of the velocity field, broadly consistent with the Kolmogorov-Obukhov-Corrsin advection theory. Thermal conduction acts to damp the gas fluctuations, washing out the filamentary structures and steepening the spectrum, while leaving unaltered the velocity cascade. The ratio of the velocity and density spectrum thus inverts the downtrend shown by the non-diffusive models, allowing to probe the presence of significant conductivity in the ICM.

Abstract: Rabi oscillations and adiabatic passage of single electron spins in a diamond nitrogen vacancy center are demonstrated with two Raman-resonant optical pulses that are detuned from the respective dipole optical transitions. We show that the optical spin control is nuclear-spin selective and can be robust against rapid decoherence, including radiative decay and spectral diffusion, of the underlying optical transitions. A direct comparison between the Rabi oscillation and the adiabatic passage, along with a detailed theoretical analysis, provides significant physical insights into the connections and differences between these coherent spin processes and also elucidates the role of spectral diffusion in these processes. The optically driven coherent spin processes enable the use of nitrogen vacancy excited states to mediate coherent spin-phonon coupling, opening the door to combining optical control of both spin and mechanical degrees of freedom.

Abstract: The equation of state (EoS) and thermodynamic properties of non-magnetic liquid iron were investigated from energy (E)-pressure (P)-volume (V)-temperature (T) relationships calculated by means of ab initio molecular dynamics simulations at 60–420 GPa and 4000–7000 K. Its internally consistent thermodynamic and elastic properties, in particular, density, adiabatic bulk modulus, and P wave velocity, were then analyzed. Compared to the seismological data of the Earth's outer core, pure liquid iron is found to have an 8–10% larger density and 3–10% larger bulk modulus than the Earth's values. Results also show that the P wave velocity of liquid iron has marginal temperature dependence as the bulk sound velocity of solid iron. The new EoS model and thermodynamic properties of liquid iron may serve as fundamental data for the thermochemical modeling of the Earth's core.

Abstract: We have performed an extensive analysis of a single-particle stochastic heat engine constructed by manipulating a Brownian particle in a time-dependent harmonic potential. The cycle consists of two isothermal steps at different temperatures and two adiabatic steps similar to that of a Carnot engine. The engine shows qualitative differences in inertial and overdamped regimes. All the thermodynamic quantities, including efficiency, exhibit strong fluctuations in a time periodic steady state. The fluctuations of stochastic efficiency dominate over the mean values even in the quasistatic regime. Interestingly, our system acts as an engine provided the temperature difference between the two reservoirs is greater than a finite critical value which in turn depends on the cycle time and other system parameters. This is supported by our analytical results carried out in the quasistatic regime. Our system works more reliably as an engine for large cycle times. By studying various model systems, we observe that the operational characteristics are model dependent. Our results clearly rule out any universal relation between efficiency at maximum power and temperature of the baths. We have also verified fluctuation relations for heat engines in time periodic steady state.

Abstract: We consider the time evolution of the adiabatic particle number in both time-dependent electric fields and in de Sitter spaces, and define a superadiabatic particle number in which the (divergent) adiabatic expansion is truncated at optimal order. In this superadiabatic basis, the particle number evolves smoothly in time, according to Berry's universal adiabatic smoothing of the Stokes phenomenon. This superadiabatic basis also illustrates clearly the quantum interference effects associated with particle production, in particular, for sequences of time-dependent electric field pulses, and in eternal de Sitter space where there is constructive interference in even dimensions and destructive interference in odd dimensions.

Abstract: In molecular dynamics simulations, most enhanced sampling methods are traditionally associated with one particular estimator to calculate the free energy surface (FES), such as the histogram, the mean force, or the bias potential. Here, we start from the realization that four enhanced sampling methods, metadynamics and well-tempered metadynamics (in their extended Lagrangian form), as well as driven adiabatic free energy dynamics (dAFED) and unified free energy dynamics (UFED), can be used in combination with any of the three above-mentioned FES estimators. We compare the convergence properties of these estimators on the alanine dipeptide and a sodium ion solvation shell. We find that the mean force estimator is superior in all cases. We also show that it can be marginally beneficial to combine information from the histogram and the force, provided that both are of comparable accuracy.

Abstract: Through a large number of benchmark studies, the performance of different quantum chemical methods in calculating vertical excitation energies is today quite well established. Furthermore, these efforts have in recent years been complemented by a few benchmarks focusing instead on adiabatic excitation energies. However, it is much less well established how calculated differences between vertical, adiabatic and 0-0 excitation energies vary between methods, which may be due to the cost of evaluating zero-point vibrational energy corrections for excited states. To fill this gap, we have calculated vertical, adiabatic, and 0-0 excitation energies for a benchmark set of molecules covering both organic and inorganic systems. Considering in total 96 excited states and using both TD-DFT with a variety of exchange-correlation functionals and the ab initio CIS and CC2 methods, it is found that while the vertical excitation energies obtained with the various methods show an average (over the 96 states) standard deviation of 0.39 eV, the corresponding standard deviations for the differences between vertical, adiabatic, and 0-0 excitation energies are much smaller: 0.10 (difference between adiabatic and vertical) and 0.02 eV (difference between 0-0 and adiabatic). These results provide a quantitative measure showing that the calculation of such quantities in photochemical modeling is well amenable to low-level methods. In addition, we also report on how these energy differences vary between chemical systems and assess the performance of TD-DFT, CIS, and CC2 in reproducing experimental 0-0 excitation energies.

Abstract: Adiabatic reactive molecular dynamics (ARMD) simulation method is a surface-crossing algorithm for modeling chemical reactions in classical molecular dynamics simulations using empirical force fields. As the ARMD Hamiltonian is time dependent during crossing, it allows only approximate energy conservation. In the current work, the range of applicability of conventional ARMD is explored, and a new multisurface ARMD (MS-ARMD) method is presented, implemented in CHARMM and applied to the vibrationally induced photodissociation of sulfuric acid (H2SO4) in the gas phase. For this, an accurate global potential energy surface (PES) involving 12 H2SO4 and 4 H2O + SO3 force fields fitted to MP2/6-311G++(2d,2p) reference energies is employed. The MS-ARMD simulations conserve total energy and feature both intramolecular H-transfer reactions and water elimination. An analytical treatment of the dynamics in the crossing region finds that conventional ARMD can approximately conserve total energy for limiting cases. In one of them, the reduced mass of the system is large, which often occurs for simulations of solvated biomolecular systems. On the other hand, MS-ARMD is a general approach for modeling chemical reactions including gas-phase, homogeneous, heterogeneous, and enzymatic catalytic reactions while conserving total energy in atomistic simulations.

Abstract: Numerous investigations have been conducted to extend adiabatic liquid-gas VOF flow solvers to include condensation phenomena by adding an energy equation and phase-change source terms. Some proposed phase-change models employ empirical rate parameters, or adapt heat transfer correlations, and thus must be tuned for specific applications. Generally applicable models have also been developed that rigorously resolve the phase-change process, but require interface reconstruction, significantly increasing computational cost and software complexity. In the present work, a simplified first-principles-based condensation model is developed, which forces interface-containing mesh cells to the equilibrium state. The operation on cells instead of complex interface surfaces enables the use of fast graph algorithms without reconstruction. The model is validated for horizontal film condensation, and converges to exact solutions with increasing mesh resolution. Agreement with established results is demonstrated for smooth and wavy falling-film condensation.Copyright © 2013 by ASME

Abstract: Geometric manipulation of a quantum system offers a method for fast, universal, and robust quantum information processing. Here, we propose a scheme for universal all-geometric quantum computation ...

Abstract: In the present series of papers we propose a consistent description of the mass loss process. To study in a comprehensive way the effects of the intrinsic magnetic field of a close-orbit giant exoplanet (a so-called hot Jupiter) on atmospheric material escape and the formation of a planetary inner magnetosphere, we start with a hydrodynamic model of an upper atmosphere expansion in this paper. While considering a simple hydrogen atmosphere model, we focus on the self-consistent inclusion of the effects of radiative heating and ionization of the atmospheric gas with its consequent expansion in the outer space. Primary attention is paid to an investigation of the role of the specific conditions at the inner and outer boundaries of the simulation domain, under which different regimes of material escape (free and restricted flow) are formed. A comparative study is performed of different processes, such as X-ray and ultraviolet (XUV) heating, material ionization and recombination, cooling, adiabatic and Lyα cooling, and Lyα reabsorption. We confirm the basic consistency of the outcomes of our modeling with the results of other hydrodynamic models of expanding planetary atmospheres. In particular, we determine that, under the typical conditions of an orbital distance of 0.05 AU around a Sun-type star, a hot Jupiter plasma envelope may reach maximum temperatures up to ~9000 K with a hydrodynamic escape speed of ~9 km s–1, resulting in mass loss rates of ~(4-7) · 1010 g s–1. In the range of the considered stellar-planetary parameters and XUV fluxes, that is close to the mass loss in the energy-limited case. The inclusion of planetary intrinsic magnetic fields in the model is a subject of the follow-up paper (Paper II).

Abstract: The decomposition of electronic and nuclear motion presented in~[A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)] yields a time-dependent potential that drives the nuclear motion and fully accounts for the coupling to the electronic subsystem. Here we show that propagation of an ensemble of independent classical nuclear trajectories on this exact potential yields dynamics that are essentially indistinguishable from the exact quantum dynamics for a model non-adiabatic charge transfer problem. We point out the importance of step and bump features in the exact potential that are critical in obtaining the correct splitting of the quasiclassical nuclear wave packet in space after it passes through an avoided crossing between two Born-Oppenheimer surfaces, and analyze their structure. Lastly, an analysis of the exact potentials in the context of trajectory surface hopping procedure is presented, including preliminary investigations of velocity-adjustment, and the force-induced decoherence effect.

Abstract: A numerical study is performed to investigate the effects of amplitude and phase deviation of sinusoidal temperature distribution on the convective flow and heat transfer of nanofluids in a square cavity. The horizontal walls of the cavity are adiabatic. The governing equations are solved by the finite volume method with the SIMPLE algorithm. The results are discussed for different combinations of phase deviation, amplitude ratio, volume fraction of nanoparticles, and Rayleigh numbers. It is observed that the heat transfer rate is increased when increasing the amplitude ratio and volume fraction of nanoparticles. The heat transfer rate behaves nonlinearly with the Rayleigh number and the phase deviation, attaining the maximum at 3π/4.

Abstract: Quantum computers attract much attention as they promise to outperform their classical counterparts in solving certain type of problems. One of them with practical applications in quantum chemistry is simulation of complex quantum systems. An essential ingredient of efficient quantum simulation algorithms are initial guesses of the exact wave functions with high enough fidelity. As was proposed in Aspuru-Guzik et al. [Science 309, 1704 (2005)], the exact ground states can in principle be prepared by the adiabatic state preparation method. Here, we apply this approach to preparation of the lowest lying multireference singlet electronic state of methylene and numerically investigate preparation of this state at different molecular geometries. We then propose modifications that lead to speeding up the preparation process. Finally, we decompose the minimal adiabatic state preparation employing the direct mapping in terms of two-qubit interactions.

Abstract: This paper is concerned with the Cauchy problem of the one-dimensional compressible Navier--Stokes equations with degenerate temperature dependent transport coefficients which satisfy conditions from the consideration in kinetic theory A result on the existence and uniqueness of a globally smooth nonvacuum solution is obtained provided that the $(\gamma-1)\cdot (H^3({\bf R})$-norm of the initial perturbation)$ 1$ is the adiabatic gas constant This is a Nishida--Smoller type global solvability result with large data

Abstract: We explore an asymmetric two-fermion Hubbard dimer to test the accuracy of the adiabatic approximation of time-dependent density functional theory in modelling time-resolved charge transfer. We show that the model shares essential features of a ground state long-range molecule in real-space, and by applying a resonant field we show that the model also reproduces essential traits of the CT dynamics. The simplicity of the model allows us to propagate with an "adiabatically-exact" approximation, i.e. one that uses the exact ground-state exchange-correlation functional, and compare with the exact propagation. This allows us to study the impact of the time-dependent charge-transfer step feature in the exact correlation potential of real molecules on the resulting dynamics. Tuning the parameters of the dimer allows a study both of charge-transfer between open-shell fragments and between closed-shell fragments. We find that the adiabatically-exact functional is unable to properly transfer charge, even in situations where the adiabatically-exact resonance frequency is remarkably close to the exact resonance, and we analyze why.

Abstract: Using an optical centrifuge to control molecular rotation in an extremely broad range of angular momenta, we study coherent rotational dynamics of nitrogen molecules in the presence of collisions. We cover the range of rotational quantum numbers between $J=8$ and $J=66$ at room temperature and study a crossover between the adiabatic and nonadiabatic regimes of rotational relaxation, which cannot be easily accessed by thermal means. We demonstrate that the rate of rotational decoherence changes by more than an order of magnitude in this range of $J$ values and show that its dependence on $J$ can be described by a simplified scaling law.