Journal ArticleDOI
A density-matrix-based simulated annealing (sa) technique for locating minimum energy structures on the neutral polythiophene potential energy surface
TLDR
In this paper, a modified version of the Su-Schrieffer-Heeger Hamiltonian is used to generate the PES and the unitary transformation of the density variables as the bond lengths change during random reconfiguring moves.Abstract:
We use the elements of the single particle density matrix in the atomic orbital basis as the basic variables and the simulated annealing method as the optimization tool to locate the global minima on the potential surfaces of polythiophene and polyselenophene oligomers (PT)n, (PS)n with n up to 100. A modified version of the Su–Schrieffer–Heeger Hamiltonian is used to generate the PES and the unitary transformation of the density variables as the bond lengths change during random reconfiguring moves. The cost effectiveness of the method is analyzed.read more
Citations
More filters
Journal ArticleDOI
Bi-stability of the master gene regulatory network of the common dendritic precursor cell: Implications for cell differentiation.
TL;DR: It is hypothesize that the two stable steady states are precursors of cDC and pDC, and the variation of concentration of these key transcription factors in the two states may be responsible for early events in lineage commitment.
Journal ArticleDOI
A simulated annealing based study of the effect of Gaussian perturbation in quartic oscillator and quadratic double well potentials
TL;DR: In this article, the effect of a Gaussian perturbation on single and double well potentials has been studied using Simulated Annealing to calculate the energy spectrum of double-well potential.
References
More filters
Journal ArticleDOI
Optimization by Simulated Annealing
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.
Journal ArticleDOI
Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car,Michele Parrinello +1 more
TL;DR: In this article, a unified scheme combining molecular dynamics and density-functional theory is presented, which makes possible the simulation of both covalently bonded and metallic systems and permits the application of density functional theory to much larger systems than previously feasible.
Journal ArticleDOI
Solitons in polyacetylene
TL;DR: In this paper, the authors present a theoretical study of soliton formation in long-chain polyenes, including the energy of formation, length, mass, and activation energy for motion.
Journal ArticleDOI
Optimization by Simulated Annealing: Quantitative Studies
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.
Journal ArticleDOI
Role of Intermolecular Coupling in the Photophysics of Disordered Organic Semiconductors: Aggregate Emission in Regioregular Polythiophene
TL;DR: The role of excitonic coupling on the nature of photoexcitations in the conjugated polymer regioregular poly(3-hexylthiophene) is addressed by means of temperature-dependent absorption and photoluminescence spectroscopy.
Related Papers (5)
Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car,Michele Parrinello +1 more