5 papers
Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clusters
Don Danilov, Brad Ganoe, Leon Otis +3
Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has emerged as a promising electronic structure method for correlated electronic systems. However, the quality of its predi…
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
Eirik F. Kjønstad, Huanchen Zhai, James Shee +2
Phaseless auxiliary-field quantum Monte Carlo (AFQMC) has in several cases been found to perform well on strongly correlated systems. Here, we benchmark the method for three iron-s…
ffsim: Faster simulation of fermionic quantum circuits
Kevin J. Sung, Inho Choi, Mirko Amico +14
We present ffsim, an open-source software library for fast simulation of fermionic quantum circuits. ffsim exploits conservation of particle number and the z component of spin, sym…
A scalable route to first-order response properties with correlated sampling phaseless auxiliary-field quantum Monte Carlo
Leon Otis, Sri Gudivada, Marvin Friede +1
To make useful connections with experimental measurements, correlated electronic structure theories must accurately predict chemical properties in addition to energies. We present…
Enhancing the accuracy and efficiency of sample-based quantum diagonalization with phaseless auxiliary-field quantum Monte Carlo
Don Danilov, Javier Robledo-Moreno, Kevin J. Sung +2
Quantum Selected Configuration Interaction (QSCI) and an extended protocol known as Sample-based Quantum Diagonalization (SQD) have emerged as promising algorithms to solve the ele…