Selective bond dissociation of HOD molecule by optimally designed polychromatic IR+UV pulse: a genetic-algorithm-based study
TL;DR: In this article, a theoretical investigation of selective bond dissociation of O-H or O-D bond of HOD molecule is carried out by optimally designed electromagnetic field where optimisation is performed by Genetic A...
Abstract: A theoretical investigation of selective bond dissociation of O–H or O–D bond of HOD molecule is carried out by optimally designed electromagnetic field where optimisation is performed by Genetic A...
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TL;DR: This paper reports a time-dependent quantum mechanical wave packet study for bond-selective excitation and dissociation of HOD into the H + OD and D + OH channels in the first absorption band.
Abstract: This paper reports a time-dependent quantum mechanical wave packet study for bond-selective excitation and dissociation of HOD into the H + OD and D + OH channels in the first absorption band. Prior to excitation, the HOD molecule is randomly oriented with respect to a linearly polarized laser field and accurate static dipole moment and polarizability surfaces are included in the interaction potential. Vibrational excitation is obtained with intense, non-resonant 800 nm few-cycle excitation using dynamic Stark effect/impulsive Raman scattering. Dissociation is accomplished by another ultrashort vacuum ultraviolet-laser excitation. A laser control scheme is designed with a train of simple, non-resonant laser pulses in order to enhance the selectivity between the fragmentation channels. The effect of the carrier-envelope-phase of the ultrashort laser pulses is also investigated.This paper reports a time-dependent quantum mechanical wave packet study for bond-selective excitation and dissociation of HOD into the H + OD and D + OH channels in the first absorption band. Prior to excitation, the HOD molecule is randomly oriented with respect to a linearly polarized laser field and accurate static dipole moment and polarizability surfaces are included in the interaction potential. Vibrational excitation is obtained with intense, non-resonant 800 nm few-cycle excitation using dynamic Stark effect/impulsive Raman scattering. Dissociation is accomplished by another ultrashort vacuum ultraviolet-laser excitation. A laser control scheme is designed with a train of simple, non-resonant laser pulses in order to enhance the selectivity between the fragmentation channels. The effect of the carrier-envelope-phase of the ultrashort laser pulses is also investigated.
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TL;DR: There is a deep and useful connection between statistical mechanics and multivariate or combinatorial optimization (finding the minimum of a given function depending on many parameters), and a detailed analogy with annealing in solids provides a framework for optimization of very large and complex systems.
Abstract: There is a deep and useful connection between statistical mechanics (the behavior of systems with many degrees of freedom in thermal equilibrium at a finite temperature) and multivariate or combinatorial optimization (finding the minimum of a given function depending on many parameters). A detailed analogy with annealing in solids provides a framework for optimization of the properties of very large and complex systems. This connection to statistical mechanics exposes new information and provides an unfamiliar perspective on traditional optimization problems and methods.
41,772 citations
01 May 1992
TL;DR: Initially applying his concepts to simply defined artificial systems with limited numbers of parameters, Holland goes on to explore their use in the study of a wide range of complex, naturally occuring processes, concentrating on systems having multiple factors that interact in nonlinear ways.
Abstract: From the Publisher:
Genetic algorithms are playing an increasingly important role in studies of complex adaptive systems, ranging from adaptive agents in economic theory to the use of machine learning techniques in the design of complex devices such as aircraft turbines and integrated circuits. Adaptation in Natural and Artificial Systems is the book that initiated this field of study, presenting the theoretical foundations and exploring applications.
In its most familiar form, adaptation is a biological process, whereby organisms evolve by rearranging genetic material to survive in environments confronting them. In this now classic work, Holland presents a mathematical model that allows for the nonlinearity of such complex interactions. He demonstrates the model's universality by applying it to economics, physiological psychology, game theory, and artificial intelligence and then outlines the way in which this approach modifies the traditional views of mathematical genetics.
Initially applying his concepts to simply defined artificial systems with limited numbers of parameters, Holland goes on to explore their use in the study of a wide range of complex, naturally occuring processes, concentrating on systems having multiple factors that interact in nonlinear ways. Along the way he accounts for major effects of coadaptation and coevolution: the emergence of building blocks, or schemata, that are recombined and passed on to succeeding generations to provide, innovations and improvements.
John H. Holland is Professor of Psychology and Professor of Electrical Engineering and Computer Science at the University of Michigan. He is also Maxwell Professor at the Santa Fe Institute and isDirector of the University of Michigan/Santa Fe Institute Advanced Research Program.
12,584 citations
IBM1
TL;DR: Experimental studies of the simulated annealing method are presented and its computational efficiency when applied to graph partitioning and traveling salesman problems are presented.
Abstract: Simulated annealing is a stochastic optimization procedure which is widely applicable and has been found effective in several problems arising in computeraided circuit design. This paper derives the method in the context of traditional optimization heuristics and presents experimental studies of its computational efficiency when applied to graph partitioning and traveling salesman problems.
1,808 citations
TL;DR: In this paper, a new method is presented for the solution of the time dependent SchrBdinger equation in its application to physical and chemical molecular phenomena, which is based on discretizing space and time on a grid, and using the Fourier method to produce both spatial derivatives, and second order differencing for time derivatives.
1,138 citations