295 citations · 2.3k across the 39 of their papers we have counts for
6 papers · 1 filter
Optical properties of high pressure liquid hydrogen across molecular dissociation
Giovanni Rillo, Miguel A. Morales, David M. Ceperley +1
Optical properties of compressed fluid hydrogen in the region where dissociation and metallization is observed are computed by ab-initio methods and compared to recent experimental…
Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
Fionn D Malone, Shuai Zhang, Miguel A. Morales
We investigate the use of interpolative separable density fitting (ISDF) as a means to reduce the memory bottleneck in auxiliary field quantum Monte Carlo (AFQMC) simulations of re…
A first-principles global multiphase equation of state for hydrogen
Alfredo A. Correa, Lorin X. Benedict, Miguel A. Morales +3
We present and discuss a wide-range hydrogen equation of state model based on a consistent set of ab initio simulations including quantum protons and electrons. Both the process of…
Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
Shuai Zhang, Fionn D. Malone, Miguel A. Morales
Auxiliary-field quantum Monte Carlo (AFQMC) has repeatedly demonstrated itself as one of the most accurate quantum many-body methods, capable of simulating both real and model syst…
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…
Non-Orthogonal Multi-Slater Determinant Expansions in Auxiliary Field Quantum Monte Carlo
Edgar Josué Landinez Borda, John A. Gomez, Miguel A. Morales
The Auxiliary-Field Quantum Monte Carlo (AFQMC) algorithm is a powerful quantum many-body method that can be used successfully as an alternative to standard quantum chemistry appro…