Isotope Effect in the Mott Transition; a Prediction on the Basis of Molecular All-Quantum Simulations

Steam methane reforming in a Ni/Al2O3 catalyst: Kinetics and diffusional limitations in extrudates

“…Isotope‐dependent two‐electron and kinetic hopping integrals have led to our prediction of an isotope dependence of the temperature T M of the Mott transition 97, i.e., a nonmagnetic metal–insulator transition only determined by parameters of H el . We have suggested that the isotope dependence of T M should be similar to the isotope dependence of the superconducting T c 95. Experimental verifications of this prediction can be found in Ref.…”

“…Experimental verifications of this prediction can be found in Ref. 98. The implications of the PIQMC data of Refs.…”

“…Let us mention a second series of theoretical studies that have supported the development of a first‐order pairing under exclusion of phonons. In Feynman path integral quantum Monte Carlo (PIQMC) simulations 91, 92, we have demonstrated that the nuclear degrees of freedom led to an intrinsic isotope dependence of all matrix elements of the electronic Hamiltonian H el 93–96. Isotope‐dependent two‐electron and kinetic hopping integrals have led to our prediction of an isotope dependence of the temperature T M of the Mott transition 97, i.e., a nonmagnetic metal–insulator transition only determined by parameters of H el .…”

“…The implications of the PIQMC data of Refs. 93–96 for superconductivity can be expressed as follows. An isotope dependence of T c is, first of all and in analogy with the isotope dependence of T M in the Mott transition, a manifestation of the influence of the nuclear fluctuations on an electronic phase transition.…”

Quantum statistical analysis of superconductivity, fractional quantum Hall effect, and aromaticity

“…In connection with a recent theoretical study of one of us [117] on isotope effects in the metal-insulator transition we have found several experimental investigations [118 -120] where isotope effects in the metal-insulator transition temperature T M have been described. These experimental observations impressively show that an isotope dependence of the superconducting transition temperature T c is-in anlogy to an isotope dependence of the transition temperature T M in the Mott transition-first of all a manifestation of the influence of nuclear fluctuations on the expectation values of the electronic Hamiltonian.…”