Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
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 …
Libxc: A library of exchange and correlation functionals for density functional theory
The central quantity of density functional theory is the so-called exchange–correlation
functional. This quantity encompasses all non-trivial many-body effects of the ground-state …
functional. This quantity encompasses all non-trivial many-body effects of the ground-state …
Orbital-free density functional theory for materials research
Orbital-free density functional theory (OFDFT) is both grounded in quantum physics and
suitable for direct simulation of thousands of atoms. This article describes the application of …
suitable for direct simulation of thousands of atoms. This article describes the application of …
First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties
OA Von Lilienfeld - International Journal of Quantum Chemistry, 2013 - Wiley Online Library
A well‐defined notion of chemical compound space (CCS) is essential for gaining rigorous
control of properties through variation of elemental composition and atomic configurations …
control of properties through variation of elemental composition and atomic configurations …
Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results
The research of new electrode materials such as sodium intercalation compounds is key to
meet the challenges of future demands of sustainable energy storage. For these batteries …
meet the challenges of future demands of sustainable energy storage. For these batteries …
Density functionals and model Hamiltonians: Pillars of many-particle physics
Density-functional theory (DFT) and model Hamiltonians are conceptually distinct
approaches to the many-particle problem, which can be developed and applied …
approaches to the many-particle problem, which can be developed and applied …
Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential
This letter proposes a scheme of orbital-free density functional theory (OF-DFT) calculation
for optimizing electron density based on a semi-local machine-learned (ML) kinetic energy …
for optimizing electron density based on a semi-local machine-learned (ML) kinetic energy …
Laplacian-level kinetic energy approximations based on the fourth-order gradient expansion: Global assessment and application to the subsystem formulation of …
We tested Laplacian-level meta-generalized gradient approximation (meta-GGA)
noninteracting kinetic energy functionals based on the fourth-order gradient expansion …
noninteracting kinetic energy functionals based on the fourth-order gradient expansion …
Finite element approximations of nonlinear eigenvalue problems in quantum physics
In this paper, we study finite element approximations of a class of nonlinear eigenvalue
problems arising from quantum physics. We derive both a priori and a posteriori finite …
problems arising from quantum physics. We derive both a priori and a posteriori finite …