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 …
Expanding the horizons of machine learning in nanomaterials to chiral nanostructures
Abstract Machine learning holds significant research potential in the field of nanotechnology,
enabling nanomaterial structure and property predictions, facilitating materials design and …
enabling nanomaterial structure and property predictions, facilitating materials design and …
Artificial intelligence for science in quantum, atomistic, and continuum systems
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …
[HTML][HTML] Electronic density response of warm dense matter
Matter at extreme temperatures and pressures—commonly known as warm dense matter
(WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as …
(WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as …
Generalizing deep learning electronic structure calculation to the plane-wave basis
Deep neural networks capable of representing the density functional theory (DFT)
Hamiltonian as a function of material structure hold great promise for revolutionizing future …
Hamiltonian as a function of material structure hold great promise for revolutionizing future …
Predicting electronic structures at any length scale with machine learning
The properties of electrons in matter are of fundamental importance. They give rise to
virtually all material properties and determine the physics at play in objects ranging from …
virtually all material properties and determine the physics at play in objects ranging from …
Untangling high-temperature thermal expansion and lattice thermal conductivity behavior of vanadium using machine-learned molecular dynamics
Vanadium metal is extensively used in modern technology, especially in the alloy and steel
industry; it exhibits anomalous thermal expansion behavior across the entire temperature …
industry; it exhibits anomalous thermal expansion behavior across the entire temperature …
Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0,
PBE0-1/3, HSE06, HSE03, and B3LYP) within the Kohn–Sham density functional theory for …
PBE0-1/3, HSE06, HSE03, and B3LYP) within the Kohn–Sham density functional theory for …
Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory
We introduce a practical hybrid approach that combines orbital-free density functional theory
(DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations …
(DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations …
[HTML][HTML] Toward first principles-based simulations of dense hydrogen
Accurate knowledge of the properties of hydrogen at high compression is crucial for
astrophysics (eg, planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) …
astrophysics (eg, planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) …