Martin Roetteler
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View article: A Non-Variational Quantum Approach to the Job Shop Scheduling Problem
A Non-Variational Quantum Approach to the Job Shop Scheduling Problem Open
Quantum heuristics offer a potential advantage for combinatorial optimization but are constrained by near-term hardware limitations. We introduce Iterative-QAOA, a variant of QAOA designed to mitigate these constraints. The algorithm combi…
View article: Guided sampling ansätzes for variational quantum computing
Guided sampling ansätzes for variational quantum computing Open
Quantum computing is a promising technology because of the ability of quantum computers to process vector spaces with dimensions that increase exponentially with the simulated system size. Extracting the solution, however, is challenging a…
View article: Molecular Properties in Quantum-Classical Auxiliary-Field Quantum Monte Carlo: Correlated Sampling with Application to Accurate Nuclear Forces
Molecular Properties in Quantum-Classical Auxiliary-Field Quantum Monte Carlo: Correlated Sampling with Application to Accurate Nuclear Forces Open
We extend correlated sampling from classical auxiliary-field quantum Monte Carlo to the quantum-classical (QC-AFQMC) framework, enabling accurate nuclear force computations crucial for geometry optimization and reaction dynamics. Stochasti…
View article: Quantum-Classical Auxiliary Field Quantum Monte Carlo with Matchgate Shadows on Trapped Ion Quantum Computers
Quantum-Classical Auxiliary Field Quantum Monte Carlo with Matchgate Shadows on Trapped Ion Quantum Computers Open
We demonstrate an end-to-end workflow to model chemical reaction barriers with the quantum-classical auxiliary field quantum Monte Carlo (QC-AFQMC) algorithm with quantum tomography using matchgate shadows. The workflow operates within an …
View article: Pathfinding Quantum Simulations of Neutrinoless Double-$β$ Decay
Pathfinding Quantum Simulations of Neutrinoless Double-$β$ Decay Open
We present results from co-designed quantum simulations of the neutrinoless double-$β$ decay of a simple nucleus in 1+1D quantum chromodynamics using IonQ's Forte-generation trapped-ion quantum computers. Electrons, neutrinos, and up and d…
View article: Algorithmic Advances Towards a Realizable Quantum Lattice Boltzmann Method
Algorithmic Advances Towards a Realizable Quantum Lattice Boltzmann Method Open
The Quantum Lattice Boltzmann Method (QLBM) is one of the most promising approaches for realizing the potential of quantum computing in simulating computational fluid dynamics. Many recent works mostly focus on classical simulation, and re…
View article: Quantum simulation of boson-related Hamiltonians: techniques, effective Hamiltonian construction, and error analysis
Quantum simulation of boson-related Hamiltonians: techniques, effective Hamiltonian construction, and error analysis Open
Elementary quantum mechanics proposes that a closed physical system consistently evolves in a reversible manner. However, control and readout necessitate the coupling of the quantum system to the external environment, subjecting it to rela…
View article: Capturing many-body correlation effects with quantum and classical computing
Capturing many-body correlation effects with quantum and classical computing Open
Theoretical descriptions of excited states of molecular systems in high-energy regimes are crucial for supporting and driving many experimental efforts at light source facilities. However, capturing their complicated correlation effects re…
View article: TANQ-Sim: Tensorcore Accelerated Noisy Quantum System Simulation via QIR on Perlmutter HPC
TANQ-Sim: Tensorcore Accelerated Noisy Quantum System Simulation via QIR on Perlmutter HPC Open
Although there have been remarkable advances in quantum computing (QC), it remains crucial to simulate quantum programs using classical large-scale parallel computing systems to validate quantum algorithms, comprehend the impact of noise, …
View article: Capturing many-body correlation effects with quantum and classical computing
Capturing many-body correlation effects with quantum and classical computing Open
Theoretical descriptions of excited states of molecular systems in high-energy regimes are crucial for supporting and driving many experimental efforts at light source facilities. However, capturing their complicated correlation effects re…
View article: Advances in compilation for quantum hardware -- A demonstration of magic state distillation and repeat-until-success protocols
Advances in compilation for quantum hardware -- A demonstration of magic state distillation and repeat-until-success protocols Open
Fault-tolerant protocols enable large and precise quantum algorithms. Many such protocols rely on a feed-forward processing of data, enabled by a hybrid of quantum and classical logic. Representing the control structure of such programs ca…
View article: Quantum Simulation of Boson-Related Hamiltonians: Techniques, Effective Hamiltonian Construction, and Error Analysis
Quantum Simulation of Boson-Related Hamiltonians: Techniques, Effective Hamiltonian Construction, and Error Analysis Open
A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into…
View article: Periodic plane-wave electronic structure calculations on quantum computers
Periodic plane-wave electronic structure calculations on quantum computers Open
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed, and it was validated using full configuration interaction (FCI) calculation…
View article: Space-time optimized table lookup
Space-time optimized table lookup Open
We describe a space-time optimized circuit for the table lookup subroutine from lattice-surgery surface code primitives respecting 2D grid connectivity. Table lookup circuits are ubiquitous in quantum computing, allowing the presented circ…
View article: A Q# Implementation of a Quantum Lookup Table for Quantum Arithmetic Functions
A Q# Implementation of a Quantum Lookup Table for Quantum Arithmetic Functions Open
In this paper, we present Q# implementations for arbitrary single-variabled fixed-point arithmetic operations for a gate-based quantum computer based on lookup tables (LUTs). In general, this is an inefficent way of implementing a function…
View article: QParallel: Explicit Parallelism for Programming Quantum Computers
QParallel: Explicit Parallelism for Programming Quantum Computers Open
We present a language extension for parallel quantum programming to (1) remove ambiguities concerning parallelism in current quantum programming languages and (2) facilitate space-time tradeoff investigations in quantum computing. While th…
View article: Periodic Plane-Wave Electronic Structure Calculations on Quantum Computers
Periodic Plane-Wave Electronic Structure Calculations on Quantum Computers Open
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and …
View article: Advancing hybrid quantum–classical computation with real-time execution
Advancing hybrid quantum–classical computation with real-time execution Open
The use of mid-circuit measurement and qubit reset within quantum programs has been introduced recently and several applications demonstrated that perform conditional branching based on these measurements. In this work, we go a step furthe…
View article: Periodic Plane-Wave Electronic Structure Calculations on Quantum Computers
Periodic Plane-Wave Electronic Structure Calculations on Quantum Computers Open
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and …
View article: Advancing Hybrid Quantum-Classical Computation with Real-Time Execution
Advancing Hybrid Quantum-Classical Computation with Real-Time Execution Open
The use of mid-circuit measurement and qubit reset within quantum programs has been introduced recently and several applications demonstrated that perform conditional branching based on these measurements. In this work, we go a step furthe…
View article: Quantum Algorithms for Reinforcement Learning with a Generative Model
Quantum Algorithms for Reinforcement Learning with a Generative Model Open
Reinforcement learning studies how an agent should interact with an environment to maximize its cumulative reward. A standard way to study this question abstractly is to ask how many samples an agent needs from the environment to learn an …
View article: Quantum computing enhanced computational catalysis
Quantum computing enhanced computational catalysis Open
Molecular integrals for the manuscript Quantum computing enhanced computational catalysis, arXiv:2007.14460.
View article: Quantum computing enhanced computational catalysis (Molecular integrals)
Quantum computing enhanced computational catalysis (Molecular integrals) Open
Molecular integrals for the manuscript Quantum computing enhanced computational catalysis, arXiv:2007.14460.
View article: Quantum Circuits for Functionally Controlled NOT Gates
Quantum Circuits for Functionally Controlled NOT Gates Open
We generalize quantum circuits for the Toffoli gate presented by Selinger and Jones for functionally controlled NOT gates, i.e., $X$ gates controlled by arbitrary $n$-variable Boolean functions. Our constructions target the gate set consis…
View article: Enumerating Optimal Quantum Circuits using Spectral Classification
Enumerating Optimal Quantum Circuits using Spectral Classification Open
This work targets fault-tolerant quantum computing and focuses on the problem of mapping reversible circuits into the Clifford+T quantum gate library. We present an automatically-generated database containing minimal-cost quantum circuits …
View article: Towards quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states
Towards quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states Open
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the las…
View article: ROS: Resource-constrained Oracle Synthesis for Quantum Computers
ROS: Resource-constrained Oracle Synthesis for Quantum Computers Open
We present a completely automatic synthesis framework for oracle functions, a central part in many quantum algorithms. The proposed framework for resource-constrained oracle synthesis (ROS) is a LUT-based hierarchical method in which every…
View article: Predicting human-generated bitstreams using classical and quantum models
Predicting human-generated bitstreams using classical and quantum models Open
A school of thought contends that human decision making exhibits quantum-like logic. While it is not known whether the brain may indeed be driven by actual quantum mechanisms, some researchers suggest that the decision logic is phenomenolo…
View article: Improved Quantum Circuits for Elliptic Curve Discrete Logarithms
Improved Quantum Circuits for Elliptic Curve Discrete Logarithms Open
View article: Implementing Grover Oracles for Quantum Key Search on AES and LowMC
Implementing Grover Oracles for Quantum Key Search on AES and LowMC Open