Deep dive into machine learning density functional theory for materials science and chemistry
With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …
increased greatly. Artificial intelligence and robust data analysis hold the promise to …
One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures
In this review we provide a rigorous and self-contained presentation of one-body reduced
density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where …
density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where …
Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks
We present a numerical modeling workflow based on machine learning which reproduces
the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic …
the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic …
[HTML][HTML] Refining and relating fundamentals of functional theory
To advance the foundation of one-particle reduced density matrix functional theory
(1RDMFT), we refine and relate some of its fundamental features and underlying concepts …
(1RDMFT), we refine and relate some of its fundamental features and underlying concepts …
Extending Conceptual Density Functional Theory toward First-Order Reduced Density Matrices: An Open Subsystems Viewpoint on the Fukui Matrix
As a matrix extension of the Fukui function, a reactivity descriptor grounded within
Conceptual Density Functional Theory, the Fukui matrix extends Frontier Molecular Orbital …
Conceptual Density Functional Theory, the Fukui matrix extends Frontier Molecular Orbital …
Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter
Finite-temperature density functional theory has become a standard tool for first-principles
calculations of the properties of warm dense matter (WDM) relevant to high-energy-density …
calculations of the properties of warm dense matter (WDM) relevant to high-energy-density …
Introducing screening in one-body density matrix functionals: Impact on charged excitations of model systems via the extended Koopmans' theorem
In this work we get insight into the impact of reduced density matrix functionals on the quality
of removal/addition energies obtained using the extended Koopmans' theorem (EKT). Within …
of removal/addition energies obtained using the extended Koopmans' theorem (EKT). Within …
Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes
JD Chai - The Journal of Chemical Physics, 2017 - pubs.aip.org
We propose hybrid schemes incorporating exact exchange into thermally assisted-
occupation-density functional theory (TAO-DFT)[J.-D. Chai, J. Chem. Phys. 136, 154104 …
occupation-density functional theory (TAO-DFT)[J.-D. Chai, J. Chem. Phys. 136, 154104 …
Reduced density-matrix functionals from many-particle theory
In materials with strong electron correlation the proper treatment of local atomic physics
described by orbital occupations is crucial. Reduced density-matrix functional theory is a …
described by orbital occupations is crucial. Reduced density-matrix functional theory is a …
One-body reduced density-matrix functional theory for the canonical ensemble
SM Sutter, KJH Giesbertz - Physical Review A, 2023 - APS
We establish one-body reduced density matrix (1RDM) functional theory for the canonical
ensemble in a finite basis set at an elevated temperature. Including temperature guarantees …
ensemble in a finite basis set at an elevated temperature. Including temperature guarantees …