Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC
Generating accurate ab initio ionization energies for transition metal complexes is an
important step toward the accurate computational description of their electrocatalytic …
important step toward the accurate computational description of their electrocatalytic …
Computational studies of rubber ozonation explain the effectiveness of 6PPD as an antidegradant and the mechanism of its quinone formation
The discovery that the commercial rubber antidegradant 6PPD reacts with ozone (O3) to
produce a highly toxic quinone (6PPDQ) spurred a significant research effort into nontoxic …
produce a highly toxic quinone (6PPDQ) spurred a significant research effort into nontoxic …
Assessment of state-averaged driven similarity renormalization group on vertical excitation energies: Optimal flow parameters and applications to nucleobases
M Wang, WH Fang, C Li - Journal of Chemical Theory and …, 2022 - ACS Publications
We present a comprehensive excited-state benchmark for the state-averaged (SA) driven
similarity renormalization group (DSRG)[Li, C.; Evangelista, FAJ Chem. Phys. 2018, 148 …
similarity renormalization group (DSRG)[Li, C.; Evangelista, FAJ Chem. Phys. 2018, 148 …
High-performance multi-GPU analytic RI-MP2 energy gradients
This article presents a novel algorithm for the calculation of analytic energy gradients from
second-order Møller–Plesset perturbation theory within the Resolution-of-the-Identity …
second-order Møller–Plesset perturbation theory within the Resolution-of-the-Identity …
Doubles Connected Moments Expansion: A Tractable Approximate Horn–Weinstein Approach for Quantum Chemistry
B Ganoe, M Head-Gordon - Journal of Chemical Theory and …, 2023 - ACS Publications
Ab initio methods based on the second-order and higher connected moments, or cumulants,
of a reference function have seen limited use in the determination of correlation energies of …
of a reference function have seen limited use in the determination of correlation energies of …
[HTML][HTML] An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3
We developed and implemented a method-independent, fully numerical, finite difference
approach to calculating nuclear magnetic resonance shieldings, using gauge-including …
approach to calculating nuclear magnetic resonance shieldings, using gauge-including …
Regularized and Opposite Spin-Scaled Functionals from Møller–Plesset Adiabatic Connection─ Higher Accuracy at Lower Cost
Noncovalent interactions (NCIs) play a crucial role in biology, chemistry, material science,
and everything in between. To improve pure quantum-chemical simulations of NCIs, we …
and everything in between. To improve pure quantum-chemical simulations of NCIs, we …
Chemical Potentials and the One-Electron Hamiltonian of the Second-Order Perturbation Theory from the Functional Derivative Approach
We develop a functional derivative approach to calculate the chemical potentials of second-
order perturbation theory (MP2). In the functional derivative approach, the correlation part of …
order perturbation theory (MP2). In the functional derivative approach, the correlation part of …
Reaching high accuracy for energetic properties at second-order perturbation cost by merging self-consistency and spin-opposite scaling
Quantum chemical methods dealing with challenging systems while retaining low
computational costs have attracted attention. In particular, many efforts have been devoted …
computational costs have attracted attention. In particular, many efforts have been devoted …
On the notion of strong correlation in electronic structure theory
B Ganoe, J Shee - Faraday Discussions, 2024 - pubs.rsc.org
Strong correlation has been said to have many faces, and appears to have many synonyms
of questionable suitability. In this work we aim not to define the term once and for all, but to …
of questionable suitability. In this work we aim not to define the term once and for all, but to …