Quantum games

Kinetics on the level of individual molecules is often referred to as reaction dynamics. Subtle details are taken into account, such as the effect of the orientation of molecules in a collision that may result in a reaction, and the distribution of energy over a molecule s various degrees of freedom. This is the fundamental level of study needed if we want to link reactivity to quantum mechanics, which is really what rules the game at this fundamental level. This is the domain of molecular beam experiments, laser spectroscopy, ah initio theoretical chemistry and transition state theory. It is at this level that we can learn what determines whether a chemical reaction is feasible. 

Fine, Arthur. The Shaky Game Einstein, Realism, and the Quantum Theory. Chicago Chicago University Press, 1986. 

The remarkable situation in which we find ourselves in modem materials science is that physics has for some time been sufficiently developed, in terms of fundamental quantum mechanics and statistical mechanics, that complete and exact ab initio calculations of materials properties can, in principle, be performed for any property and any material. The term ab initio" in this context means without any adjustable or phenomenological or calibration parameters being required or provided. One simply puts the required nuclei and electrons in a box and one applies theory to obtain the outcome of a specified measurement. The recipe for doing this is known but the execution can be tedious to the point of being impossible. The name of the game, therefore, has been to devise approximations and methods that make the actual calculations doable with limited computer resources. Thanks to increased computer power, the various approximations can be tested and surpassed and more and more complex materials can be modelled. This section provides a brief overview of the theoretical methods of solid state magnetism and of nanomaterial magnetism in particular. 

Application areas include system identification and control (vehicle control, process control), quantum chemistry, game-playing and... 

GAMES S is a program for ab initio molecular quantum chemistiy which can compute self-consistent field (SCF) wave functions ranging from restricted Hartree-Fock (RHF), ROHF, UHF, GVB, and MCSCF [47], Computation of the Hessian energy permits prediction of vibrational frequencies with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment potentials or continuum models such as the polarizable continuum model [48]. Numerous relativistic computations are available, including infinite order two component scalar corrections, with various spin-orbit coupling options [49]. 

We have gone to some length to point out the weaknesses of the molecular mechanics methods. However, when applied carefully, the method can produce very useful results. And, most importantly, the method is much faster than any quantum mechanical method will ever be. As such, for many systems it is the only game in town. This speed and the applicability to experimentally interesting systems are the method s greatest assets. 

The unique set of quantum numbers that describes an electron is analogous to the unique location of a box seat at a baseball game. The stadium (atom) is divided into section (n, level), box (/, sublevel), row (/m, orbital), and seat (m, spin). Only one person (electron) can have this particular set of stadium quantum numbers. ... 

Method AB INITIO in basis 6-311G with optimization of geometry on all parameters by the standard gradient method which has been built in PC GAMES S, used for quantum-chemical calculation of components of synthesis of l-[2-(o-acetylmethyl)-3-o-acetyl-2-ethyl]-methyldichlorinephosphite (I) [1], Calculation was carried out in approach of the isolated molecule a gas phase. The theoretical estimation of acid force of components of synthesis was carried out under the formula [2] ... 

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