Quantum Chemistry and the Quantum Revolution

Clifford E. Dykstra, Bernard Kirtman

Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for an ML revolution and have already been profoundly affected by the application of existing ML ...Read More

J. Tomasi

Philip E. Hoggan

Yudong Cao, Jonathan Romero, Jonathan P. Olson +10 more

Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, the complexity of quantum mechanics remains hard to appease. The advent of quantum computation brings new pathways to navigate this challenging and complex landscape. By manipulating quantum states of matter and taking advantage of their unique features such as superposition and entanglement, quantum computers promise to efficiently deliver accurate results for many important problems in quantum chemistry, such as the electronic structure of molecules. In the past two decades, significant advances have been made in developing algorithms and physical hardware for quantum computing, heralding a revolution in simulation of quantum systems. This Review provides an overview of the algorithms and results that are relevant for quantum chemistry. The intended audience is both quantum chemists who seek to learn more about quantum computing and quantum computing researchers who would like to explore applications in quantum chemistry.

Robert Charles Koons

Abstract An Aristotelian philosophy of nature rejects the modern prejudice in favor of the microscopic, a rejection that is crucial if we are to penetrate the mysteries of the quantum world. I defend an Aristotelian model by drawing on both quantum chemistry and recent work on the measurement problem. By building on the work of Hans Primas, using the distinction between quantum and classical properties that emerges in quantum chemistry at the thermodynamic or continuum limit, I develop a new version of the Copenhagen interpretation, a version that is realist, holistic, and hylomorphic in character, allowing for the attribution of fundamental causal powers to human observers and their instruments. I conclude with a critique of non-hylomorphic theories of primitive ontology, including Bohmian mechanics, Everettianism, and GRW mass-density.

Raymond Daudel, Bernard Pullman