Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of Freedom

2003 ◽  
Vol 43 (6) ◽  
pp. 1820-1828 ◽  
Author(s):  
Scott A. McMillan ◽  
Ned C. Haubein ◽  
Randall Q. Snurr ◽  
Linda J. Broadbelt
Keyword(s):  
Stochastic Optimization ◽  
Ab Initio ◽  
Degrees Of Freedom ◽  
Many Body

Quantum simulations

2017 ◽  
Author(s):  
Michael P. Allen ◽  
Dominic J. Tildesley
Keyword(s):  
Ab Initio ◽  
Quantum Monte Carlo ◽  
Degrees Of Freedom ◽  
Small Region ◽  
Time Correlation ◽  
Ab Initio Molecular Dynamics ◽  
Classical Dynamics ◽  
Integral Methods ◽  
Quantum Time ◽  
Low Mass

This chapter covers the introduction of quantum mechanics into computer simulation methods. The chapter begins by explaining how electronic degrees of freedom may be handled in an ab initio fashion and how the resulting forces are included in the classical dynamics of the nuclei. The technique for combining the ab initio molecular dynamics of a small region, with classical dynamics or molecular mechanics applied to the surrounding environment, is explained. There is a section on handling quantum degrees of freedom, such as low-mass nuclei, by discretized path integral methods, complete with practical code examples. The problem of calculating quantum time correlation functions is addressed. Ground-state quantum Monte Carlo methods are explained, and the chapter concludes with a forward look to the future development of such techniques particularly to systems that include excited electronic states.

scholarly journals Multiparticle quantum plasmonics

Nanophotonics ◽  
2020 ◽  
Vol 9 (6) ◽  
pp. 1243-1269 ◽  
Author(s):  
Chenglong You ◽  
Apurv Chaitanya Nellikka ◽  
Israel De Leon ◽  
Omar S. Magaña-Loaiza
Keyword(s):  
Quantum Dynamics ◽  
Degrees Of Freedom ◽  
Single Photon ◽  
Quantum Systems ◽  
Many Body ◽  
Statistical Fluctuations ◽  
Quantum Plasmonics ◽  
Control Of Quantum Systems ◽  
Multiparticle Systems ◽  
Quantum Photonics

AbstractA single photon can be coupled to collective charge oscillations at the interfaces between metals and dielectrics forming a single surface plasmon. The electromagnetic near-fields induced by single surface plasmons offer new degrees of freedom to perform an exquisite control of complex quantum dynamics. Remarkably, the control of quantum systems represents one of the most significant challenges in the field of quantum photonics. Recently, there has been an enormous interest in using plasmonic systems to control multiphoton dynamics in complex photonic circuits. In this review, we discuss recent advances that unveil novel routes to control multiparticle quantum systems composed of multiple photons and plasmons. We describe important properties that characterize optical multiparticle systems such as their statistical quantum fluctuations and correlations. In this regard, we discuss the role that photon-plasmon interactions play in the manipulation of these fundamental properties for multiparticle systems. We also review recent works that show novel platforms to manipulate many-body light-matter interactions. In this spirit, the foundations that will allow nonexperts to understand new perspectives in multiparticle quantum plasmonics are described. First, we discuss the quantum statistical fluctuations of the electromagnetic field as well as the fundamentals of plasmonics and its quantum properties. This discussion is followed by a brief treatment of the dynamics that characterize complex multiparticle interactions. We apply these ideas to describe quantum interactions in photonic-plasmonic multiparticle quantum systems. We summarize the state-of-the-art in quantum devices that rely on plasmonic interactions. The review is concluded with our perspective on the future applications and challenges in this burgeoning field.

scholarly journals THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS

2007 ◽  
Vol 21 (13n14) ◽  
pp. 2204-2214 ◽  
Author(s):  
BEATE PAULUS
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Ground State ◽  
Infinite System ◽  
Correlation Energy ◽  
Correlation Method ◽  
Many Body ◽  
Hartree Fock ◽  
The Many ◽  
Good Agreement

The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.

Configuration Robustness Analysis of the Optimal Design of Cable-Driven Manipulators

2016 ◽  
Vol 8 (6) ◽  
Author(s):  
Joshua T. Bryson ◽  
Xin Jin ◽  
Sunil K. Agrawal
Keyword(s):  
Optimal Design ◽  
Stochastic Optimization ◽  
High Dimension ◽  
Degrees Of Freedom ◽  
Robustness Analysis ◽  
Optimal Solution ◽  
Design Parameters ◽  
Robot Leg ◽  
Robot Performance

Designing an effective cable architecture for a cable-driven robot becomes challenging as the number of cables and degrees of freedom of the robot increase. A methodology has been previously developed to identify the optimal design of a cable-driven robot for a given task using stochastic optimization. This approach is effective in providing an optimal solution for robots with high-dimension design spaces, but does not provide insights into the robustness of the optimal solution to errors in the configuration parameters that arise in the implementation of a design. In this work, a methodology is developed to analyze the robustness of the performance of an optimal design to changes in the configuration parameters. This robustness analysis can be used to inform the implementation of the optimal design into a robot while taking into account the precision and tolerances of the implementation. An optimized cable-driven robot leg is used as a motivating example to illustrate the application of the configuration robustness analysis. Following the methodology, the effect on robot performance due to design variations is analyzed, and a modified design is developed which minimizes the potential performance degradations due to implementation errors in the design parameters. A robot leg is constructed and is used to validate the robustness analysis by demonstrating the predicted effects of variations in the design parameters on the performance of the robot.

A NUCLEAR MANY-BODY THEORY AT FINITE TEMPERATURE APPLIED TO A PROTONEUTRON STAR

2002 ◽  
Vol 11 (02) ◽  
pp. 83-104 ◽  
Author(s):  
GUILHERME F. MARRANGHELLO ◽  
CESAR A. Z. VASCONCELLOS ◽  
MANFRED DILLIG ◽  
J. A. DE FREITAS PACHECO
Keyword(s):  
Phase Transition ◽  
Nuclear Matter ◽  
Finite Temperature ◽  
Degrees Of Freedom ◽  
Many Body ◽  
Many Body Theory ◽  
The Masses ◽  
Protoneutron Stars ◽  
Protoneutron Star

Thermodynamical properties of nuclear matter are studied in the framework of an effective many-body field theory at finite temperature, considering the Sommerfeld approximation. We perform the calculations by using the nonlinear Boguta and Bodmer model, extended by the inclusion of the fundamental baryon octet and leptonic degrees of freedom. Trapped neutrinos are also included in order to describe protoneutron star properties through the integration of the Tolman–Oppenheimer–Volkoff equations, from which we obtain, beyond the standard relations for the masses and radii of protoneutron stars as functions of the central density, new results of these quantities as functions of temperature. Our predictions include: the determination of an absolute value for the limiting mass of protoneutron stars; new structural aspects on the nuclear matter phase transition via the behavior of the specific heat and, through the inclusion of quark degrees of freedom, the properties of a hadron-quark phase transition and hybrid protoneutron stars

Mesonic and isobar degrees of freedom in the ground state of the nuclear many-body system

1978 ◽  
Vol 18 (5) ◽  
pp. 2416-2429 ◽  
Author(s):  
M. R. Anastasio ◽  
Amand Faessler ◽  
H. Müther ◽  
K. Holinde ◽  
R. Machleidt
Keyword(s):  
Ground State ◽  
Degrees Of Freedom ◽  
Body System ◽  
Many Body

scholarly journals Three-nucleon forces

2014 ◽  
Vol 23 (09) ◽  
pp. 1430015 ◽  
Author(s):  
Peter U. Sauer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Body Problem ◽  
Many Body ◽  
Nuclear Systems ◽  
The Difference

In this paper, the role of three-nucleon forces in ab initio calculations of nuclear systems is investigated. The difference between genuine and induced many-nucleon forces is emphasized. Induced forces arise in the process of solving the nuclear many-body problem as technical intermediaries toward calculationally converged results. Genuine forces make up the Hamiltonian. They represent the chosen underlying dynamics. The hierarchy of contributions arising from genuine two-, three- and many-nucleon forces is discussed. Signals for the need of the inclusion of genuine three-nucleon forces are studied in nuclear systems, technically best under control, especially in three-nucleon and four-nucleon systems. Genuine three-nucleon forces are important for details in the description of some observables. Their contributions to observables are small on the scale set by two-nucleon forces.

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