Theory and practice of uncommon molecular electronic configurations
G Gryn'ova, ML Coote… - Wiley Interdisciplinary …, 2015 - Wiley Online Library
The electronic configuration of the molecule is the foundation of its structure and reactivity.
The spin state is one of the key characteristics arising from the ordering of electrons within …
The spin state is one of the key characteristics arising from the ordering of electrons within …
[HTML][HTML] The awareness of the fascial system
B Bordoni, M Simonelli - Cureus, 2018 - ncbi.nlm.nih.gov
Fascia is a cacophony of functions and information, a completely adaptable entropy
complex. The fascial system has a solid and a liquid component, acting in a perfect …
complex. The fascial system has a solid and a liquid component, acting in a perfect …
Variational quantum-neural hybrid eigensolver
The variational quantum eigensolver (VQE) is one of the most representative quantum
algorithms in the noisy intermediate-scale quantum (NISQ) era, and is generally speculated …
algorithms in the noisy intermediate-scale quantum (NISQ) era, and is generally speculated …
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure
A prominent goal in quantum chemistry is to solve the molecular electronic structure problem
for ground state energy with high accuracy. While classical quantum chemistry is a relatively …
for ground state energy with high accuracy. While classical quantum chemistry is a relatively …
Towards a formal definition of static and dynamic electronic correlations
CL Benavides-Riveros, NN Lathiotakis… - Physical Chemistry …, 2017 - pubs.rsc.org
Some of the most spectacular failures of density-functional and Hartree–Fock theories are
related to an incorrect description of the so-called static electron correlation. Motivated by …
related to an incorrect description of the so-called static electron correlation. Motivated by …
Nonunitary operations for ground-state calculations in near-term quantum computers
We introduce a quantum Monte Carlo inspired reweighting scheme to accurately compute
energies from optimally short quantum circuits. This effectively hybrid quantum-classical …
energies from optimally short quantum circuits. This effectively hybrid quantum-classical …
Geminal replacement models based on AGP
R Dutta, TM Henderson… - Journal of Chemical Theory …, 2020 - ACS Publications
The antisymmetrized geminal power (AGP) wave function has a long history and is known
by different names in various chemical and physical problems. There has been recent …
by different names in various chemical and physical problems. There has been recent …
Improved accuracy on noisy devices by nonunitary variational quantum eigensolver for chemistry applications
F Benfenati, G Mazzola, C Capecci… - Journal of Chemical …, 2021 - ACS Publications
We propose a modification of the Variational Quantum Eigensolver algorithm for electronic
structure optimization using quantum computers, named nonunitary Variational Quantum …
structure optimization using quantum computers, named nonunitary Variational Quantum …
[HTML][HTML] A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias
Fixed node diffusion quantum Monte Carlo (FN-DMC) is an increasingly used computational
approach for investigating the electronic structure of molecules, solids, and surfaces with …
approach for investigating the electronic structure of molecules, solids, and surfaces with …
State preparation of antisymmetrized geminal power on a quantum computer without number projection
The antisymmetrized geminal power (AGP) is equivalent to the number projected Bardeen–
Cooper–Schrieffer (PBCS) wave function. It is also an elementary symmetric polynomial …
Cooper–Schrieffer (PBCS) wave function. It is also an elementary symmetric polynomial …