Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

Three conjugated organic molecules that span a range of polarity and valence-bond/charge transfer characteristics were studied. It was found that dispersion can be insignificant, and that adequate treatment can be achieved with frequency-dependent field-induced vibrational coordinates (FD-FICs)

Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6

Electrical property derivative expressions are presented for the nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties. For CF4 and SF6, as opposed to HF and CH4, a term that is quadratic in the vibrational anharmonicity (and not previously evaluated for any molecule) makes an important contribution to the static second vibrational hyperpolarizability of CF4 and SF6. A comparison between calculated and experimental values for the difference between the (anisotropic) Kerr effect and electric field induced second-harmonic generation shows that, at the Hartree-Fock level, the nuclear relaxation/infinite frequency approximation gives the correct trend (in the series CH4, CF4, SF6) but is of the order of 50% too small

Variational calculation of static and dynamic vibrational nonlinear optical properties

The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H2 O and N H3. The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined

Electronic couplings and on-site energies for hole transfer in DNA: systematic quantum mechanical/molecular dynamic study

The electron hole transfer (HT) properties of DNA are substantially affected by thermal fluctuations of the π stack structure. Depending on the mutual position of neighboring nucleobases, electronic coupling V may change by several orders of magnitude. In the present paper, we report the results of systematic QM/molecular dynamic (MD) calculations of the electronic couplings and on-site energies for the hole transfer. Based on 15 ns MD trajectories for several DNA oligomers, we calculate the average coupling squares 〈 V2 〉 and the energies of basepair triplets X G+ Y and X A+ Y, where X, Y=G, A, T, and C. For each of the 32 systems, 15 000 conformations separated by 1 ps are considered. The three-state generalized Mulliken-Hush method is used to derive electronic couplings for HT between neighboring basepairs. The adiabatic energies and dipole moment matrix elements are computed within the INDO/S method. We compare the rms values of V with the couplings estimated for the idealized B -DNA structure and show that in several important cases the couplings calculated for the idealized B -DNA structure are considerably underestimated. The rms values for intrastrand couplings G-G, A-A, G-A, and A-G are found to be similar, ∼0.07 eV, while the interstrand couplings are quite different. The energies of hole states G+ and A+ in the stack depend on the nature of the neighboring pairs. The X G+ Y are by 0.5 eV more stable than X A+ Y. The thermal fluctuations of the DNA structure facilitate the HT process from guanine to adenine. The tabulated couplings and on-site energies can be used as reference parameters in theoretical and computational studies of HT processes in DNA

Comparison of Computerized Dynamic Posturography (CDP) results with subjective visual vertical (SVV) test in patients with and without vestibular dysfunction: effects of horizontal headshaking

The goal of the study was to identify what effect headshaking in the horizontal plane has on Computerized Dynamic Posturography results in normals and patients with unilateral vestibular dysfunction. Additionally, the results were compared to results of the dynamic subjective visual vertical test.

Dynamic visual acuity following high-frequency head vibration

In order to evaluate high-frequency VOR function, the effects of different types of motion on visual acuity were evaluated in asymptomatic and symptomatic subjects. A new testing protocol of evaluating vestibular function was developed in an effort to enhance current treatment protocols.

Comparative study of the Gaze Stabilization Test (GST) and the Dynamic Visual Acuity Test (DVAT) for detecting patients with unilateral vestibular dysfunction

This paper compares the use of two diagnostic tests, Gaze Stabilization Test (GST) and the Dynamic Visual Acuity Test (DVAT) to detect unilateral vestibular dysfunction.

A literature review of three common balance tests: Electronystagmography, Rotary Chair Testing, and Computerized Dynamic Posturography

This paper discusses the rationale, clinical applications, advantages and disadvantages of three common balance function tests: Electronystagmography (ENG), Rotational Chair Testing (RCT), and Computerized Dynamic Posturography (CDP).

Reaching for the skies: Time and turbulence in digital technologies and practices

This research examines dynamics associated with new representational technologies in complex organizations through a study of the use of a Single Model Environment, prototyping and simulation tools in the mega-project to construct Terminal 5 at Heathrow Airport, London. The ambition of the client, BAA. was to change industrial practices reducing project costs and time to delivery through new contractual arrangements and new digitally-enabled collaborative ways of working. The research highlights changes over time and addresses two areas of 'turbulence' in the use of: 1) technologies, where there is a dynamic tension between desires to constantly improve, change and update digital technologies and the need to standardise practices, maintaining and defending the overall integrity of the system; and 2) representations, where dynamics result from the responsibilities and liabilities associated with sharing of digital representations and a lack of trust in the validity of data from other firms. These dynamics are tracked across three stages of this well-managed and innovative project and indicate the generic need to treat digital infrastructure as an ongoing strategic issue.

Dynamic vergence telepresence system incorporating active gaze control

Visual Telepresence system which utilize virtual reality style helmet mounted displays have a number of limitations. The geometry of the camera positions and of the display is fixed and is most suitable only for viewing elements of a scene at a particular distance. In such a system, the operator's ability to gaze around without use of head movement is severely limited. A trade off must be made between a poor viewing resolution or a narrow width of viewing field. To address these limitations a prototype system where the geometry of the displays and cameras is dynamically controlled by the eye movement of the operator has been developed. This paper explores the reasons why is necessary to actively adjust both the display system and the cameras and furthermore justifies the use of mechanical adjustment of the displays as an alternative to adjustment by electronic or image processing methods. The electronic and mechanical design is described including optical arrangements and control algorithms, An assessment of the performance of the system against a fixed camera/display system when operators are assigned basic tasks involving depth and distance/size perception. The sensitivity to variations in transient performance of the display and camera vergence is also assessed.

Chaos in high performance digital robot controllers

Active robot force control requires some form of dynamic inner loop control for stability. The author considers the implementation of position-based inner loop control on an industrial robot fitted with encoders only. It is shown that high gain velocity feedback for such a robot, which is effectively stationary when in contact with a stiff environment, involves problems beyond the usual caveats on the effects of unknown environment stiffness. It is shown that it is possible for the controlled joint to become chaotic at very low velocities if encoder edge timing data are used for velocity measurement. The results obtained indicate that there is a lower limit on controlled velocity when encoders are the only means of joint measurement. This lower limit to speed is determined by the desired amount of loop gain, which is itself determined by the severity of the nonlinearities present in the drive system.

Towards a digital representation of physical phenomena to assess comfort in future environments

This paper presents the concept and a test implementation of a digital representation of the physical world designed to assess comfort quality in
future environments. An integrated set of physical phenomena is modeled three-dimensionally to investigate the dynamic behavior of design objects
holistically.

The formulation supports the integration of computational simulation in the performance-based design process. It employs the principles of
geometrical and physical selfcontainedness to avoid that complex geometrical and physical circumstances have to be specified at design time. The concepts of congeneric cells and congeneric conjunctions are
introduced to simulate various physical phenomena simultaneously with a uniformly structured set of equations.

The concept, the prototype implementation and selected test cases are presented. Although it was not possible to implement all features and model parts completely, the research and the discussion of its achievements make valuable contributions towards more effective integration of computational simulation in the performance-based design process.

Dynamic biometrics fusion at feature level for video-based human recognition

This paper proposes a novel human recognition method in video, which combines human face and gait traits
using a dynamic multi-modal biometrics fusion scheme. The Fisherface approach is adopted to extract face
features, while for gait features, Locality Preserving Projection (LPP) is used to achieve low-dimensional
manifold embedding of the temporal silhouette data derived from image sequences. Face and gait features are
fused dynamically at feature level based on a distance-driven fusion method. Encouraging experimental results
are achieved on the video sequences containing 20 people, which show that dynamically fused features produce
a more discriminating power than any individual biometric as well as integrated features built on common static
fusion schemes.

A Catalyst for Culture: Early Child Development and Education in Japan

A popular Western perception of Japan is that it is an eminently homogeneous and conformist society. However, both conformity and homogeneity, recognized even by the Japanese themselves, coexist with the concept of individuality, which is valued in a manner unique to its culture. In order to come to a deeper understanding of that dynamic, it is important to comprehend the specifics of child rearing and education within Japanese society. Based in part on the author's observational fieldwork conducted while in Japan in 1994, the thesis explicates the manner in which various core relationships exhibit the socialization of an individual that occurs within the home during a child's first few years. Furthermore, the text incorporates research in both primary and secondary historical materials. The author displays the manner in which educational issues such as the development of the Japanese education system and the dynamics of the elementary years serve to demonstrate the importance of functioning within a group. This is further clarified through an examination of elementary school texts, which also reveal underlying moral messages of profound importance in Japanese society. The seemingly contradictory issues of becoming an individual yet performing as a member of a group are pulled together by the idea that culture provides the guidance by which an individual becomes an active member of society. In Japan, individuality and group conformity are not mutually exclusive. Within the context of Japanese society, individuality is inextricably linked to group orientation.