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Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases
Mario Motta, Claudio Genovese, Fengjie Ma +14
Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of ma…
Computation of ground-state properties in molecular systems: back-propagation with auxiliary-field quantum Monte Carlo
Mario Motta, Shiwei Zhang
We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to con…
Imaginary Time Correlations for a High-Density two-dimensional Electron Gas
M. Motta, D. E. Galli, S. Moroni +1
We evaluate imaginary time density-density correlation functions for a two-dimensional homogeneous electron gas using the phaseless auxiliary field quantum Monte Carlo method. We s…
Implementation of the Linear Method for the optimization of Jastrow-Feenberg and Backflow Correlations
M. Motta, G. Bertaina, D. E. Galli +1
We present a fully detailed and highly performing implementation of the Linear Method [J. Toulouse and C. J. Umrigar (2007)] to optimize Jastrow-Feenberg and Backflow Correlations…