most citedThe Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts

324 citations

11 papers

math.PR2022

Eigenvectors of the square grid plus GUE

András Mészáros, Bálint Virág

Eigenvectors of the GUE-perturbed discrete torus with uniform boundary conditions retain some product structure for small perturbations but converge to discrete Gaussian waves for…

quant-ph2022★ 16 cited

Assessment of various Hamiltonian partitionings for the electronic structure problem on a quantum computer using the Trotter approximation

Luis A. Martínez-Martínez, Tzu-Ching Yen, Artur F. Izmaylov

Solving the electronic structure problem via unitary evolution of the electronic Hamiltonian is one of the promising applications of digital quantum computers. One of the practical…

quant-ph2022★ 35 cited

Fluid fermionic fragments for optimizing quantum measurements of electronic Hamiltonians in the variational quantum eigensolver

Seonghoon Choi, Ignacio Loaiza, Artur F. Izmaylov

Measuring the expectation value of the molecular electronic Hamiltonian is one of the challenging parts of the variational quantum eigensolver. A widely used strategy is to express…

quant-ph2022★ 46 cited

Reducing molecular electronic Hamiltonian simulation cost for Linear Combination of Unitaries approaches

Ignacio Loaiza, Alireza Marefat Khah, Nathan Wiebe +1

We consider different Linear Combination of Unitaries (LCU) decompositions for molecular electronic structure Hamiltonians. Using these LCU decompositions for Hamiltonian simulatio…

quant-ph2022★ 33 cited

Improving quantum measurements by introducing "ghost" Pauli products

Seonghoon Choi, Tzu-Ching Yen, Artur F. Izmaylov

Reducing the number of measurements required to estimate the expectation value of an observable is crucial for the variational quantum eigensolver to become competitive with state-…

math.AT2022★ 4 cited

Stability of concordance embeddings

Thomas Goodwillie, Manuel Krannich, Alexander Kupers

We prove a stability theorem for spaces of smooth concordance embeddings. From it we derive various applications to spaces of concordance diffeomorphisms and homeomorphisms.