Related papers: Quantum-Classical Auxiliary Field Quantum Monte Ca…
Quantum Monte Carlo (QMC) techniques are widely used in a variety of scientific problems and much work has been dedicated to developing optimized algorithms that can accelerate QMC on standard processors (CPU). With the advent of various…
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 systems. In this article we investigate the application of AFQMC…
Quantum process tomography is a powerful tool for understanding quantum channels and characterizing properties of quantum devices. Inspired by recent advances using classical shadows in quantum state tomography [H.-Y. Huang, R. Kueng, and…
We introduce a parallel, GPU-accelerated implementation of the iterative qubit coupled cluster (iQCC) method that overcomes the exponential growth of the transformed Hamiltonian -- the principal bottleneck for classical emulation of quantum…
For optimal accuracy, auxiliary-field quantum Monte Carlo (AFQMC) requires trial states consisting of multiple Slater determinants. We develop an efficient algorithm to select the determinants from an AFQMC random walk eliminating the need…
Quantum Tunneling is ubiquitous across different fields, from quantum chemical reactions, and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for…
Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and…
Quantum computing (QC) has the potential to revolutionise the future of scientific simulations. To harness the capabilities that QC offers, we can integrate it into hybrid quantum-classical simulations, which can boost the capabilities of…
The auxiliary-field quantum Monte Carlo (AFMC) method is a powerful and widely used technique for ground-state and finite-temperature simulations of quantum many-body systems. We introduce several algorithmic improvements for…
We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to cavity quantum-electrodynamical (QED) matter systems. The method can be formulated in both the Coulomb and the dipole gauge. We verify its…
We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis, and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with system…
In this work, we develop a size extensive Auxiliary-Field Quantum Monte Carlo (AFQMC) approach that scales as $O(N^5)$ for local energy evaluation by treating the Coupled Cluster Singles and Doubles (CCSD) trial wavefunctions…
Phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium to large-sized molecules, due to its accuracy and favorable polynomial scaling…
Achieving high-performance computation on quantum systems presents a formidable challenge that necessitates bridging the capabilities between quantum hardware and classical computing resources. This study introduces an innovative…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
"Classical shadows" are estimators of an unknown quantum state, constructed from suitably distributed random measurements on copies of that state [Nature Physics 16, 1050-1057]. Here, we analyze classical shadows obtained using random…
We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellman-Fenyman theorem, and incorporates Pulay…
Thermalization of heavy quarks in the quark-gluon plasma (QGP) is one of the most promising phenomena for understanding the strong interaction. The energy loss and momentum broadening at low momentum can be well described by a stochastic…
Ground-state auxiliary-field quantum Monte Carlo (AFQMC) methods have become key numerical tools for studying quantum phases and phase transitions in interacting many-fermion systems. Despite the broad applicability, the efficiency of these…
Many experimentally-accessible, finite-sized interacting quantum systems are most appropriately described by the canonical ensemble of statistical mechanics. Conventional numerical simulation methods either approximate them as being coupled…