Researchers develop a first-principles quantum Monte Carlo package called TurboRVB
Published Date: 6/2/2020
Source: phys.org
First-principles quantum Monte Carlo is a framework used to tackle the solution of the many-body Schrödinger equation by means of a stochastic approach. This framework is expected to be the next generation of electronic structure calculations because it can overcome some of the drawbacks in density functional theory and wavefunction-based calculations. In particular, the quantum Monte Carlo framework does not rely on exchange-correlation functionals, the algorithm is well suited for massively parallel supercomputers, and it is easily applicable to both isolated and periodic systems.