295 citations · 2.3k across the 39 of their papers we have counts for
40 papers
Automatic Order Detection and Restoration Through Systematically Improvable Variational Wave Functions
Ryan Levy, Miguel A. Morales, Shiwei Zhang
Variational wave function ansatze are an invaluable tool to study the properties of strongly correlated systems. We propose such a wave function, based on the theory of auxiliary f…
Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide to TPa pressures and eV temperatures
Shuai Zhang, Reetam Paul, S. X. Hu +1
By applying auxiliary-field quantum Monte Carlo, we calculate the equation of state (EOS) and B1-B2 phase transition of magnesium oxide (MgO) up to 1 TPa. The results agree with av…
Low-Scaling Algorithm for the Random Phase Approximation using Tensor Hypercontraction with k-point Sampling
Chia-Nan Yeh, Miguel A. Morales
We present a low-scaling algorithm for the random phase approximation (RPA) with \textbf{k}-point sampling in the framework of tensor hypercontraction (THC) for electron repulsion…
Metal-insulator transition in transition metal dichalcogenide heterobilayer: accurate treatment of interaction
Yubo Yang, Miguel Morales, Shiwei Zhang
Transition metal dichalcogenide superlattices provide an exciting new platform for exploring and understanding a variety of phases of matter. The moiré continuum Hamiltonian, of tw…
Nature of the bonded-to-atomic transition in liquid silica to TPa pressures
Shuai Zhang, Miguel A. Morales, Raymond Jeanloz +3
First-principles calculations and analysis of the thermodynamic, structural, and electronic properties of liquid SiO characterize the bonded-to-atomic transition at 0.1--1.6 TP…
Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach
Joonho Lee, Fionn D. Malone, Miguel A. Morales +1
We explore the extended Koopmans' theorem (EKT) within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method. The EKT allows for the direct calculation of electron addit…