Search results for "Versa"

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

2003

We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall (error statistics for total atomization energies approximately cut in half) and more robust (particularly towards systems exhibiting significant nondynamical correlation) than W2 theory. The cardinal improvement rests in an approximate account for post-CCSD(T) correlation effects. Iterative T_3 (connected triple excitations) effects exhibit a basis set convergence behavior similar to the T_3 contribution overall. They almost universally decrease molecular bi…

Universal mechanism of spin relaxation in solids

2005

We consider relaxation of a rigid spin cluster in an elastic medium in the presence of the magnetic field. Universal simple expression for spin-phonon matrix elements due to local rotations of the lattice is derived. The equivalence of the lattice frame and the laboratory frame approaches is established. For spin Hamiltonians with strong uniaxial anisotropy the field dependence of the transition rates due to rotations is analytically calculated and its universality is demonstrated. The role of time reversal symmetry in spin-phonon transitions has been elucidated. The theory provides lower bound on the decoherence of any spin-based solid-state qubit.

Universality of Many-Body States in Rotating Bose and Fermi Systems

2008

We propose a universal transformation from a many-boson state to a corresponding many-fermion state in the lowest Landau level approximation of rotating many-body systems, inspired by the Laughlin wave function and by the Jain composite-fermion construction. We employ the exact-diagonalization technique for finding the many-body states. The overlap between the transformed boson ground state and the true fermion ground state is calculated in order to measure the quality of the transformation. For very small and high angular momenta, the overlap is typically above 90%. For intermediate angular momenta, mixing between states complicates the picture and leads to small ground-state overlaps at s…

Pulsed-field studies of the magnetization reversal in molecular nanomagnets

2004

We report experimental studies of crystals of Mn12 molecular magnetic clusters in pulsed magnetic fields with sweep rates up to 4x10^3 T/s. The steps in the magnetization curve are observed at fields that are shifted with respect to the resonant field values. The shift systematically increases as the rate of the field sweep goes up. These data are consistent with the theory of the collective dipolar relaxation in molecular magnets.

2018

We apply homogenization theory to calculate the effective electric conductivity and Hall coefficient tensor of passive three-dimensionally periodic metamaterials subject to a weak external static homogeneous magnetic field. We not only allow for variations of the conductivity and the Hall coefficient of the constituent material(s) within the metamaterial unit cells, but also for spatial variations of the magnetic permeability. We present four results. First, our findings are consistent with previous numerical calculations for finite-size structures as well as with recent experiments. This provides a sound theoretical justification for describing such metamaterials in terms of effective mate…

Testing Mode-Coupling Theory for a Supercooled Binary Lennard-Jones Mixture II: Intermediate Scattering Function and Dynamic Susceptibility

1995

We have performed a molecular dynamics computer simulation of a supercooled binary Lennard-Jones system in order to compare the dynamical behavior of this system with the predictions of the idealized version of mode-coupling theory (MCT). By scaling the time $t$ by the temperature dependent $\alpha$-relaxation time $\tau(T)$, we find that in the $\alpha$-relaxation regime $F(q,t)$ and $F_s(q,t)$, the coherent and incoherent intermediate scattering functions, for different temperatures each follows a $q$-dependent master curve as a function of scaled time. We show that during the early part of the $\alpha$-relaxation, which is equivalent to the late part of the $\beta$-relaxation, these mast…

Nonmonotonical crossover of the effective susceptibility exponent

1997

We have numerically determined the behavior of the magnetic susceptibility upon approach of the critical point in two-dimensional spin systems with an interaction range that was varied over nearly two orders of magnitude. The full crossover from classical to Ising-like critical behavior, spanning several decades in the reduced temperature, could be observed. Our results convincingly show that the effective susceptibility exponent gamma_eff changes nonmonotonically from its classical to its Ising value when approaching the critical point in the ordered phase. In the disordered phase the behavior is monotonic. Furthermore the hypothesis that the crossover function is universal is supported.

Exponents of non-linear clustering in scale-free one-dimensional cosmological simulations

2012

One dimensional versions of cosmological N-body simulations have been shown to share many qualitative behaviours of the three dimensional problem. They can resolve a large range of time and length scales, and admit exact numerical integration. We use such models to study how non-linear clustering depends on initial conditions and cosmology. More specifically, we consider a family of models which, like the 3D EdS model, lead for power-law initial conditions to self-similar clustering characterized in the strongly non-linear regime by power-law behaviour of the two point correlation function. We study how the corresponding exponent \gamma depends on the initial conditions, characterized by th…

Glassy dynamics in confinement: planar and bulk limits of the mode-coupling theory.

2014

We demonstrate how the matrix-valued mode-coupling theory of the glass transition and glassy dynamics in planar confinement converges to the corresponding theory for two-dimensional (2D) planar and the three-dimensional bulk liquid, provided the wall potential satisfies certain conditions. Since the mode-coupling theory relies on the static properties as input, the emergence of a homogeneous limit for the matrix-valued intermediate scattering functions is directly connected to the convergence of the corresponding static quantities to their conventional counterparts. We show that the 2D limit is more subtle than the bulk limit, in particular, the in-planar dynamics decouples from the motion …

Critical Attractor and Universality in a Renormalization Scheme for Three Frequency Hamiltonian Systems

1998

We study an approximate renormalization-group transformation to analyze the breakup of invariant tori for three degrees of freedom Hamiltonian systems. The scheme is implemented for the spiral mean torus. We find numerically that the critical surface is the stable manifold of a critical nonperiodic attractor. We compute scaling exponents associated with this fixed set, and find that they can be expected to be universal.