Phys.org November 2, 2018
To more fully understand and harness properties of complex materials such as vanadium dioxide a team of researchers in the US (Oak Ridge National Laboratory, Argonne National Laboratory, Sandia National Laboratories, Lawrence Livermore National Laboratory, the University of California, Berkeley, North Carolina State University) is using the Quantum Monte Carlo method which accounts for the individual behavior of all of the electrons without major approximations, reducing systematic errors in simulations and producing reliable results. The team has built open-source software, known as QMCPACK, that is now available online and on all the DOE Office of Science computational facilities. They hope to build up to high-temperature superconductors and other complex and mysterious materials. The research could lead the way to new materials and an understanding of their properties…read more.
Mechanical strain, pressure or temperature changes or adding chemical doping agents can prompt an abrupt switch from insulator to conductor in materials such as nickel oxide. Credit: Anouar Benali, Argonne National Laboratory