Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-
level expression for the correlation energy, being, in principle, exact not only in the weak …
level expression for the correlation energy, being, in principle, exact not only in the weak …
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 …
Møller–Plesset Adiabatic Connection at Large Coupling Strengths for Open-Shell Systems
KJ Daas, E Klute, M Seidl… - The Journal of Physical …, 2024 - ACS Publications
We study the adiabatic connection that has as weak-coupling expansion the Møller-Plesset
perturbation series, generalizing to the open-shell case previous closed-shell results for the …
perturbation series, generalizing to the open-shell case previous closed-shell results for the …
Towards adiabatic-connection interpolation model with broader applicability
The adiabatic connection integrand interpolation (ACII) method represents a general path
for calculating correlation energies in electronic systems within the density functional theory …
for calculating correlation energies in electronic systems within the density functional theory …
Real-space machine learning of correlation density functionals
E Polak, H Zhao, S Vuckovic - 2024 - chemrxiv.org
Machine learning (ML) has started to play a pivotal role in extending the reach of quantum
chemistry methods for both molecules and materials. However, in density functional theory …
chemistry methods for both molecules and materials. However, in density functional theory …
Electronic orbital responses of extended systems to static, homogeneous, electromagnetic fields
M Springborg, B Kirtman - 2024 - books.rsc.org
We discuss theoretical methods with which the effects of static, homogenous,
electromagnetic fields can be determined for systems that are extended and in the ultimate …
electromagnetic fields can be determined for systems that are extended and in the ultimate …
The adiabatic connection formalism in DFT–theory and practice
The adiabatic connection formalism yielding an exact expression to exchange–correlation
functional, has been instrumental in building DFT approximations. Here, we derive and …
functional, has been instrumental in building DFT approximations. Here, we derive and …
The Strong Interaction Limit of the Møller-Plesset Adiabatic Connection: From Theory to Applications
KJ Daas - 2024 - research.vu.nl
All the information needed to describe chemical reactions can be obtained by solving the
time dependent Schrödinger equation. However, this is only viable for the smallest of …
time dependent Schrödinger equation. However, this is only viable for the smallest of …