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Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures
Tong Jiang, Moritz K. A. Baumgarten, Pierre-François Loos +6
ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(…
ipie: A Python-based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs
Fionn D. Malone, Ankit Mahajan, James S. Spencer +1
We report the development of a python-based auxiliary-field quantum Monte Carlo (AFQMC) program, ipie, with preliminary timing benchmarks and new AFQMC results on the isomerization…
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…
Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C Fullerene and an Iron Porphyrin Model Complex
Joonho Lee, Fionn D. Malone, Miguel A. Morales
We present three distinct examples where phaseless auxiliary-field Quantum Monte Carlo (ph-AFQMC) can be reliably performed with a single-determinant trial wavefunction with essent…
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…
An Auxiliary-Field Quantum Monte Carlo Perspective on the Ground State of the Dense Uniform Electron Gas: An Investigation with Hartree-Fock Trial Wavefunctions
Joonho Lee, Fionn D. Malone, Miguel A. Morales
We assess the utility of Hartree-Fock (HF) trial wavefunctions in performing phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) on the uniform electron gas (UEG) model. The c…
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…