1.2k citations · 4.5k across the 46 of their papers we have counts for
46 papers
Simulating Chemistry on Bosonic Quantum Devices
Rishab Dutta, Delmar G. A. Cabral, Ningyi Lyu +23
Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qum…
Simulating quantum error mitigation in fermionic encodings
Riley W. Chien, Kanav Setia, Xavier Bonet-Monroig +2
The most scalable proposed methods of simulating lattice fermions on noisy quantum computers employ encodings that eliminate nonlocal operators using a constant factor more qubits…
Optical Conductivity Signatures of Floquet Electronic Phases
Andrew Cupo, Joshuah T. Heath, Emilio Cobanera +3
Optical conductivity measurements may provide access to distinct signatures of Floquet electronic phases, which are described theoretically by their quasienergy band structures. We…
Basis set generation and optimization in the NISQ era with Quiqbox.jl
Weishi Wang, James D. Whitfield
In the noisy intermediate-scale quantum era, ab initio computation of the electronic structure problems has become one of the major benchmarks for identifying the boundary between…
Reducing the qubit requirement of Jordan-Wigner encodings of -mode, -fermion systems from to
Brent Harrison, Dylan Nelson, Daniel Adamiak +1
To simulate a fermionic system on a quantum computer, it is necessary to encode the state of the fermions onto qubits. Fermion-to-qubit mappings such as the Jordan-Wigner and Bravy…
Machine-learning Kohn-Sham potential from dynamics in time-dependent Kohn-Sham systems
Jun Yang, James D Whitfield
The construction of a better exchange-correlation potential in time-dependent density functional theory (TDDFT) can improve the accuracy of TDDFT calculations and provide more accu…
Quantum Computing 2022
James D. Whitfield, Jun Yang, Weishi Wang +2
Quantum technology is full of figurative and literal noise obscuring its promise. In this overview, we will attempt to provide a sober assessment of the promise of quantum technolo…
Floquet Graphene Antidot Lattices
Andrew Cupo, Emilio Cobanera, James D. Whitfield +2
We establish the theoretical foundation of the Floquet graphene antidot lattice, whereby massless Dirac fermions are driven periodically by a circularly polarized electromagnetic f…
Electronic Structure in a Fixed Basis is QMA-complete
Bryan O'Gorman, Sandy Irani, James Whitfield +1
Finding the ground state energy of electrons subject to an external electric field is a fundamental problem in computational chemistry. We prove that this electronic-structure prob…
Achieving a quantum smart workforce
Clarice D. Aiello, D. D. Awschalom, Hannes Bernien +29
Interest in building dedicated Quantum Information Science and Engineering (QISE) education programs has greatly expanded in recent years. These programs are inherently convergent,…
Custom fermionic codes for quantum simulation
Riley W. Chien, James D. Whitfield
Simulating a fermionic system on a quantum computer requires encoding the anti-commuting fermionic variables into the operators acting on the qubit Hilbert space. The most familiar…
Limitations of Hartree-Fock with quantum resources
Sahil Gulania, James Daniel Whitfield
The Hartree-Fock problem provides the conceptual and mathematical underpinning of a large portion of quantum chemistry. As efforts in quantum technology aim to enhance computationa…
Understanding the Schrodinger equation as a kinematic statement: A probability-first approach to quantum
James Daniel Whitfield
Quantum technology is seeing a remarkable explosion in interest due to a wave of successful commercial technology. As a wider array of engineers and scientists are needed, it is ti…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Reducing qubit requirements for quantum simulation using molecular point group symmetries
Kanav Setia, Richard Chen, Julia E. Rice +3
Simulating molecules is believed to be one of the early-stage applications for quantum computers. Current state-of-the-art quantum computers are limited in size and coherence, ther…
A comparison of three ways to measure time-dependent densities with quantum simulators
Jun Yang, James Brown, James Daniel Whitfield
Quantum algorithms are touted as a way around some classically intractable problems such as the simulation of quantum mechanics. At the end of all quantum algorithms is a quantum m…
Analysis of Superfast Encoding Performance for Electronic Structure Simulations
Riley W. Chien, Sha Xue, Tarini S. Hardikar +2
In our recent work, we have examined various fermion to qubit mappings in the context of quantum simulation including the original Bravyi-Kitaev Superfast encoding (OSE) as well as…
Solver for the electronic V-representation problem of time-dependent density functional theory
James Brown, Jun Yang, James D Whitfield
One route to numerically propagating quantum systems is time-dependent density functional theory (TDDFT). The application of TDDFT to a particular system's time evolution is predic…
Young frames for quantum chemistry
Sahil Gulania, James Daniel Whitfield
Quantum chemistry often considers atoms and molecules with non-zero spin. In such cases, the need for proper spin functions results in the theory of configuration state functions.…
Basis set convergence of Wilson basis functions for electronic structure
James Brown, James D. Whitfield
There are many ways to numerically represent of chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space (atomic orbitals), i…
Superfast encodings for fermionic quantum simulation
Kanav Setia, Sergey Bravyi, Antonio Mezzacapo +1
Simulation of fermionic many-body systems on a quantum computer requires a suitable encoding of fermionic degrees of freedom into qubits. Here we revisit the Superfast Encoding int…
Bravyi-Kitaev Superfast simulation of fermions on a quantum computer
Kanav Setia, James D. Whitfield
Present quantum computers often work with distinguishable qubits as their computational units. In order to simulate indistinguishable fermionic particles, it is first required to m…
Generalized Pauli constraints in small atoms
Christian Schilling, Murat Altunbulak, Stefan Knecht +5
The natural occupation numbers of fermionic systems are subject to non-trivial constraints, which include and extend the original Pauli principle. A recent mathematical breakthroug…
Hardware-efficient fermionic simulation with a cavity-QED system
Guanyu Zhu, Yigit Subasi, James D. Whitfield +1
In digital quantum simulation of fermionic models with qubits, non-local maps for encoding are often encountered. Such maps require linear or logarithmic overhead in circuit depth…