The Use of Self : The Essence of Professional Education

This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come. The finest teachers attempt to make direct connections between classroom knowledge and its application to the varieties of practice. Ray Fox emphasizes that a teacher of future practitioners must expand upon lectures and mere memorization; the interaction between teacher and student should substantially model ones that students are encouraged to employ with clients. The Use of Self presents an active, learner-centered process of professional education that emphasizes relationships and reflection in the classroom. The book shows how teachers can establish classroom environments of sharing, openness, challenge, and change. According to the author, the goal of higher education is to mold students into scientifically sophisticated, humane, and client-centered practitioners with knowledge grounded in discipline and skills anchored in art and compassion. This book will help professors accomplish this goal. Part 1 integrates conceptual knowledge with affective and experiential processes. These chapters focus on artistry and creativity in teaching. Part 2 describes methods to help students establish a sound professional identity and prepare for effective professional functioning. The author presents ways to involve students in adapting course content and direction so as to merge their styles of learning with the instructor's style of teaching, thus providing an environment conducive to shaping professional minds. Part 3 provides teaching methods and tools that promote reflection and encourage students to relate to classmates and, eventually, clients. The Use of Self presents an active, learner-centered process of professional education that emphasises relationships and reflection in the classroom. The book shows how teachers can establish classroom environments of sharing, openness, challenge, and change. According to the author, the goal of higher education is to mold students into scientifically sophisticated, humane, and client-centered practitioners with knowledge grounded in discipline and skills anchored in art and compassion. This book will help professors accomplish this goal