16 citations · 19 across the 4 of their papers we have counts for
5 papers
Simulating the flight gate assignment problem on a trapped ion quantum computer
Yahui Chai, Evgeny Epifanovsky, Karl Jansen +2
We study the flight gate assignment problem on IonQ's Aria trapped ion quantum computer using the variational quantum eigensolver. Utilizing the conditional value at risk as an agg…
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit
Joonho Lee, Adam Rettig, Xintian Feng +2
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Wi…
Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors
Joonho Lee, Xintian Feng, Leonardo A. Cunha +3
Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis…
Analytic energy gradients for variational two-electron reduced-density matrix methods within the density-fitting approximation
J. Wayne Mullinax, Evgeny Epifanovsky, Gergely Gidofalvi +1
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that emplo…
Configuration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients
Nicole Bellonzi, Gregory Medders, Evgeny Epifanovsky +1
For future use in modeling photoexcited dynamics and intersystem crossing, we calculate spin-adiabatic states and their analytical nuclear gradients within CIS the- ory. These ener…