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Angewandte Chemie International Edition

Chemistry at the Uncertainty Limit This contribution is an extended version of a recent commentary published in Nature, in the new section Concepts.[1] The invitation by the Editor of Angewandte Chemie made me steer the piece towards chemistry questions and provide the experimental–theoretical bridge relevant to molecular dynamics.

Ahmed H. Zewail

Published Dec 3, 2001• 46 citations
Publisher

Abstract

Spatial and temporal resolution with, until recently, an unimaginable precision—about 0.01 Å and 10 fs, respectively—are today possible thanks to femtochemistry. However, this atomic-scale resolution raises fundamental questions from quantum mechanics: the Uncertainty Paradox. How is it that this is not an obstacle, and what are the future directions? are the themes of this Essay.

DOI
10.1002/1521-3773(20011203)40:23<4371::aid-anie4371>3.0.co;2-i

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Spatial and temporal resolution with, until recently, an unimaginable precision—about 0.01 Å and 10 fs, respectively—are today possible thanks to femtochemistry. However, this atomic-scale resolution raises fundamental questions from quantum mechanics: the Uncertainty Paradox. How is it that this is not an obstacle, and what are the future directions? are the themes of this Essay.
Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has al-ways been the desire to be able to treat ever larger molecules or molecular assemblies— especially linear and sub-linear scaling techniques are devoted to the accomplishment of this goal. However, as many chemical reactions are rather local, they usually involve only a limited number of atoms so that models of about two hundred (or even less) atoms embedded in a suitable environment are sufficient to study their mechanisms. Thus, the system size does not need to be enlarged, but remains constant for reactions of this type that can be described by less than two hundred atoms. The question then arises how fast one can obtain the quantum chemical results. This question is not directly answered by linear-scaling techniques. In fact, ideas such as haptic quantum chemistry or interactive quantum chemistry require an immediate provision of quan-tum chemical information which demands the calculation of data in “real time”. In this perspective, we aim at a definition of real-time quantum chemistry, explore its realm and eventually discuss applications in the field of haptic quantum chemistry. For the latter we elaborate whether a direct approach is possible by virtue of real-time quantum chemistry. Submitted for publication as a perspective article in Int. J. Quantum Chem.
I claim that the question of whether chemistry is reduced to quantum mechanics is more ambiguous and multi-faceted than generally supposed. For example, chemistry appears to be both reduced and not reduced at the same time depending on the perspective that one adopts. Similarly, I argue that some conceptual issues in quantum mechanics are ambiguous and can only be laid to rest by embracing paradox and ambiguity rather than regarding them as obstacles to be overcome. Recent work in the reduction of chemistry is also reviewed, including discussions of the ontological reduction of chemistry and the question of the emergence of chemistry from physics.
The 2018 Physics Today essay competition invites participants to identify a ‘significant advance’ in his or her field since the millennium that deserves wider recognition among non-experts, and to write an essay that describes the advance, how it was made, and why it’s important[1]. This essay takes quantum mechanics to be the field of interest, introducing ‘non-experts’ to a new synthesis of math and physics, of geometry and fields, a computationally precise yet intuitive representation of wavefunctions and their interactions at all scales, allowing for a common sense interpretation of quantum phenomena and resolution of most if not all quantum paradoxes. It’s all about the wavefunction, the foundation, fundamental, quantum philosophy, quantum logic. As yet we are all non-experts.
In 1935, Einstein, Podolsky and Rosen published their influential paper proposing a now famous paradox (the EPR paradox) that threw doubt on the completeness of quantum mechanics. Two fundamental concepts: entanglement and steering, were given in the response to the EPR paper by Schrodinger, which both reflect the nonlocal nature of quantum mechanics. In 1964, John Bell obtained an experimentally testable inequality, in which its violation contradicts the prediction of local hidden variable models and agrees with that of quantum mechanics. Since then, great efforts have been made to experimentally investigate the nonlocal feature of quantum mechanics and many distinguished quantum properties were observed. In this work, along with the discussion of the development of quantum nonlocality, we would focus on our recent experimental efforts in investigating quantum correlations and their applications with optical systems, including the study of entanglement-assisted entropic uncertainty principle, Einstein-Podolsky-Rosen steering and the dynamics of quantum correlations.
Since the publication of Heisenberg’s paper1 on the “anschaulichen Inhalt” of quantum mechanics, discussions of the fundamental limitations on the accuracy of physical measurements have been much in the foreground. According to Heisenberg, the quantum mechanics implies that it is impossible to measure simultaneous values of a coordinate and its conjugate momentum with unlimited precision. Instead, if Δp be the estimated error or uncertainty in a momentum and Δq that in the associated coordinate one must have the inequality, ΔpΔq>h2π \Delta p\Delta q>\frac{h}{{2\pi}} ΔpΔq>2πh​ (1) This inequality has come to be known quite generally as Heisenberg’s uncertainty relation.