Among the great ironies of quantum mechanics is not only that its conceptual foundations seem strange even to the physicists who use it, but that philosophers have largely ignored it. Here, Bernard ...d'Espagnat argues that quantum physics--by casting doubts on once hallowed concepts such as space, material objects, and causality-demands serious reconsideration of most of traditional philosophy. On Physics and Philosophy is an accessible, mathematics-free reflection on the philosophical meaning of the quantum revolution, by one of the world's leading authorities on the subject. D'Espagnat presents an objective account of the main guiding principles of contemporary physics-in particular, quantum mechanics-followed by a look at just what consequences these should imply for philosophical thinking. The author begins by describing recent discoveries in quantum physics such as nonseparability, and explicating the significance of contemporary developments such as decoherence. Then he proceeds to set various philosophical theories of knowledge--such as materialism, realism, Kantism, and neo-Kantism--against the conceptual problems quantum theory raises. His overall conclusion is that while the physical implications of quantum theory suggest that scientific knowledge will never truly describe mind-independent reality, the notion of such an ultimate reality--one we can never access directly or rationally and which he calls "veiled reality"--remains conceptually necessary nonetheless.
Abstract For many years quantum physics has been introduced in European secondary schools. However, quantum physics, and even more quantum technology, is not sufficiently part of present physics ...teachers’ Pedagogical Content Knowledge (PCK). For this reason, the QTEdu pilot project ‘Quantum Technology PCK for teachers’ put together the expertise of several educational researchers in order to i) pre-research the Pedagogical Content Knowledge teachers need to teach Quantum Mechanics (QM) and Quantum Technology (QT) and ii) develop a PCK Map of practical use for teachers and teacher educators. The consortium performed pilots at the local level of existing teaching resources. The partners applied qualitative research methods such as interviews and observations in order to collect illustrations for the activities included in the developed PCK map.
This article reviews the fundamentals of variational transition state theory (VTST), its recent theoretical development, and some modern applications. The theoretical methods reviewed here include ...multidimensional quantum mechanical tunneling, multistructural VTST (MS-VTST), multi-path VTST (MP-VTST), both reaction-path VTST (RP-VTST) and variable reaction coordinate VTST (VRC-VTST), system-specific quantum Rice-Ramsperger-Kassel theory (SS-QRRK) for predicting pressure-dependent rate constants, and VTST in the solid phase, liquid phase, and enzymes. We also provide some perspectives regarding the general applicability of VTST.
This article reviews the fundamentals of variational transition state theory (VTST), its recent theoretical development, and some modern applications.
The evaluation of molecular electrostatic potential (ESP) is a performance bottleneck for many computational chemical tasks like restrained ESP charge fitting or quantum mechanics/molecular mechanics ...simulations. In this paper, an efficient algorithm for the evaluation of ESP is proposed. It regroups the expression in terms of primitive Gaussian type orbitals (GTOs) with identical angular momentum types and nuclei centers. Each term is calculated using a computerized optimized code. This algorithm was integrated into the wavefunction analysis program Multiwfn and was tested on several large systems. In the cases of dopamine and remdesivir, the performance of this algorithm was comparable to or better than some popular state-of-the-art codes. For meta1-organic framework-5, where the number of GTOs and ESP points is 4840 and 259 262, respectively, our code could finish the evaluation in 1874 seconds on ordinary hardware. It also exhibits good parallelization scaling. The source code of this algorithm is freely available and can become a useful tool for computational chemists.
The computerized optimized code enables Multiwfn to carry out large scale electronstatic potential analyses for systems of considerable size.
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