120 citations · 153 across the 8 of their papers we have counts for
8 papers
Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors
Arseny Kovyrshin, Dilhan Manawadu, Edoardo Altamura +15
Proton transfer reactions are fundamental to many chemical and biological systems, where quantum effects such as tunneling, delocalization, and zero-point motion play key kinetic c…
Quantum-Classical Auxiliary Field Quantum Monte Carlo with Matchgate Shadows on Trapped Ion Quantum Computers
Luning Zhao, Joshua J. Goings, Willie Aboumrad +38
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 tomograph…
Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals
Anton Nykänen, Aaron Miller, Walter Talarico +11
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approa…
Nonadiabatic nuclear-electron dynamics: a quantum computing approach
Arseny Kovyrshin, Mårten Skogh, Lars Tornberg +6
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a pert…
A Quantum Computing Implementation of Nuclear-Electronic Orbital (NEO) Theory: Towards an Exact pre-Born-Oppenheimer Formulation of Molecular Quantum Systems
Arseny Kovyrshin, Mårten Skogh, Anders Broo +4
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists…
Self-Adaptive Tensor Network States with Multi-Site Correlators
Arseny Kovyrshin, Markus Reiher
We introduce the concept of self-adaptive tensor network states (SATNS) based on multi-site correlators. The SATNS ansatz gradually extends its variational space incorporating the…
Tensor Network States with Three-Site Correlators
Arseny Kovyrshin, Markus Reiher
We present a detailed analysis of various tensor network parameterizations within the Complete Graph Tensor Network States (CGTNS) approach. We extend our 2-site CGTNS scheme by in…
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
Stefan Knecht, Erik Donovan Hedegård, Sebastian Keller +5
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we r…