Related papers: Benchmarking quantum trial wavefunctions for phase…
We present a new form of explicitly correlated wave function whose parameters are mainly linear, to circumvent the problem of the optimization of a large number of non-linear parameters usually encountered with basis sets of explicitly…
The unitary coupled cluster (UCC) ansatz is a promising tool for achieving high-precision results using the variational quantum eigensolver (VQE) algorithm in the NISQ era. However, results on quantum hardware are thus far very limited and…
We study signal processing tasks in which the signal is mapped via some generalized time-frequency transform to a higher dimensional time-frequency space, processed there, and synthesized to an output signal. We show how to approximate such…
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and…
The auxiliary field quantum Monte Carlo (AFQMC) method has been a workhorse in the field of strongly correlated electrons for a long time and has found its most recent implementation in the ALF package (https://alf.physik.uni-wuerzburg.de).…
Variational Quantum Algorithms (VQAs) have emerged as a powerful class of algorithms that is highly suitable for noisy quantum devices. Therefore, investigating their design has become key in quantum computing research. Previous works have…
Whether parameterized quantum circuits (PQCs) can be systematically constructed to be both trainable and expressive remains an open question. Highly expressive PQCs often exhibit barren plateaus, while several trainable alternatives admit…
We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of energy gaps from first principles, and present a broad set of excited-state calculations carried out with the variational and fixed-node diffusion QMC…
One bottleneck of quantum Monte Carlo (QMC) simulation of strongly correlated electron systems lies at the scaling relation of computational complexity with respect to the system sizes. For generic lattice models of interacting fermions,…
The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…
Interconnection studies require solving numerous instances of the AC load or power flow (AC PF) problem to simulate diverse scenarios as power systems navigate the ongoing energy transition. To expedite such studies, this work leverages…
A systematically improvable wave function is proposed for the numerical solution of strongly correlated systems. With a stochastic optimization method, based on the auxiliary field quantum Monte Carlo technique, an effective temperature…
Quantum Monte Carlo (QMC) methods have received considerable attention over the last decades due to their great promise for providing a direct solution to the many-body Schrodinger equation in electronic systems. Thanks to their low scaling…
We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. We take advantage of a basic property of the walker configuration distribution…
The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model…
Recent theoretical and experimental studies have suggested that quantum Monte Carlo (QMC) simulation can behave similarly to quantum annealing (QA). The theoretical analysis was based on calculating transition rates between local minima, in…
Transition metal complexes are ubiquitous in biology and chemical catalysis, yet they remain difficult to accurately describe with ab initio methods due to the presence of a large degree of dynamic electron correlation, and, in some cases,…
Achieving fault-tolerant quantum computation (FTQC) demands simultaneous progress in physical qubit performance and quantum error correction (QEC). This work reviews and benchmarks experimental advancements towards FTQC across leading…
We introduce QC-CBT-AFQMC, a hybrid algorithm that incorporates computational basis tomography (CBT) into the quantum-classical auxiliary-field quantum Monte Carlo (QC-AFQMC) method proposed by Huggins et al. [Nature 603, 416-420 (2022)],…