140 citations
- Lawrence Livermore National LaboratoryUS11 papers
- California Institute of TechnologyUS3 papers
- Columbia UniversityUS3 papers
- Duke UniversityUS3 papers
- University of WashingtonUS3 papers
- Bielefeld UniversityDE2 papers
- Centre National de la Recherche ScientifiqueFR2 papers
- Google (United States)US2 papers
- GSI Helmholtz Centre for Heavy Ion ResearchDE2 papers
- Macquarie UniversityAU2 papers
- Simulation Technologies (United States)US2 papers
- SLAC National Accelerator LaboratoryUS2 papers
6 papers · 1 filter
A general framework for active space embedding methods: applications in quantum computing
Stefano Battaglia, Max Rossmannek, Vladimir V. Rybkin +2
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and envi…
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…
A Phaseless Auxiliary-Field Quantum Monte Carlo Perspective on the Uniform Electron Gas at Finite Temperatures: Issues, Observations, and Benchmark Study
Joonho Lee, Miguel A. Morales, Fionn D. Malone
We investigate the viability of the phaseless finite temperature auxiliary field quantum Monte Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a…
The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
Joonho Lee, Fionn D. Malone, David R. Reichman
The ground state electronic energy of benzene is the focus of a recent blind test by Eriksen and co-workers [arXiv:2008.02678]. In this note, we report the phaseless auxiliary-fiel…
Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo inSolids with Optimized Gaussian Basis Sets
Miguel A. Morales, Fionn D. Malone
We investigate the use of optimized correlation consistent gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of…
Using density matrix quantum Monte Carlo for calculating exact-on-average energies for ab-initio Hamiltonians in a finite basis set
Hayley R. Petras, Sai Kumar Ramadugu, Fionn D. Malone +1
We here apply the recently developed initiator density matrix quantum Monte Carlo (i-DMQMC) to a wide range of chemical environments using atoms and molecules in vacuum. i-DMQMC sa…