Improved accuracy on noisy devices by nonunitary variational quantum eigensolver for chemistry applications
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] TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations
of both molecular and bulk electronic systems. The code implements two types of well …
of both molecular and bulk electronic systems. The code implements two types of well …
Full correlation in a multiconfigurational study of bimetallic clusters: Restricted active space pair-density functional theory study of [2Fe–2S] systems
Iron–sulfur clusters play a variety of important roles in protein chemistry, and understanding
the energetics of their spin ladders is an important part of understanding these roles …
the energetics of their spin ladders is an important part of understanding these roles …
[HTML][HTML] Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo
Optimization of atomic coordinates and lattice parameters remains a significant challenge to
the wide use of stochastic electronic structure methods such as quantum Monte Carlo …
the wide use of stochastic electronic structure methods such as quantum Monte Carlo …
Effects of static correlation between spin centers in multicenter transition metal complexes
Multicenter transition metal complexes are the key moieties of many processes in chemistry,
biochemistry, and materials science such as in the active sites of enzymes, molecular …
biochemistry, and materials science such as in the active sites of enzymes, molecular …
[HTML][HTML] Theoretical reflections on the structural polymorphism of the oxygen-evolving complex in the S2 state and the correlations to substrate water exchange and …
The structural polymorphism of the oxygen-evolving complex is of great significance to
photosynthetic water oxidation. Employing density functional theory calculations, we have …
photosynthetic water oxidation. Employing density functional theory calculations, we have …
Quantum chemical approaches to [NiFe] hydrogenase
V Vaissier, T Van Voorhis - Essays in Biochemistry, 2017 - portlandpress.com
The mechanism by which [NiFe] hydrogenase catalyses the oxidation of molecular hydrogen
is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications …
is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications …
Active Space Methods in Electronic Structure Theory and Applications to Gas Separations in Metal-Organic Frameworks
SJ Stoneburner - 2019 - search.proquest.com
Active space methods such as complete active space self-consistent field theory (CASSCF)
are applied to many systems of interest with a focus on the challenges in choosing orbitals …
are applied to many systems of interest with a focus on the challenges in choosing orbitals …
Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems
Iron-sulfur clusters play a variety of important roles in protein chemistry, and understanding
the energetics of their spin ladders is an important part of understanding these roles …
the energetics of their spin ladders is an important part of understanding these roles …