Results 21 to 30 of about 2,870,671 (335)
Noncollinear density functional theory
Physical Review Research, 2023 An approach to generalize any kind of collinear functional in density functional theory to noncollinear functionals is proposed. This approach satisfies the correct collinear limit for any kind of functional, guaranteeing that the exact collinear ...
Zhichen Pu +8 more
doaj +1 more source
Computation, 2022 Quantum embedding is a divide and conquer strategy that aims at solving the electronic Schrödinger equation of sizeable molecules or extended systems.
Sajanthan Sekaran +2 more
doaj +1 more source
Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Nature Communications, 2022 Orbital-free density functional theory is an electronic structure method with a low computational cost enabling large-scale material simulations. Here the authors present a novel protocol which allows for the application of nonlocal pseudopotentials to ...
Qiang Xu +4 more
doaj +1 more source
Molecules, 2023 Thiamine hydrochloride (THCL), also known as vitamin B1, is an active pharmaceutical ingredient (API), present on the list of essential medicines developed by the WHO, which proves its importance for public health.
Ewa Napiórkowska +3 more
doaj +1 more source
Machine learning and density functional theory [PDF]
Nature Reviews Physics, 2022 Over the past decade machine learning has made significant advances in approximating density functionals, but whether this signals the end of human-designed functionals remains to be seen.
Ryan Pederson, Bhupalee Kalita, K. Burke
semanticscholar +1 more source
Orbital Optimized Density Functional Theory for Electronic Excited States. [PDF]
Journal of Physical Chemistry Letters, 2021 Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems.
D. Hait, M. Head‐Gordon
semanticscholar +1 more source
Toward density functional theory on quantum computers?
SciPost Physics, 2023 Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schrödinger equation with the wavefunction formalism.
Bruno Senjean, Saad Yalouz, Matthieu Saubanère
doaj +1 more source
Nuclear energy density functionals from empirical ground-state densities [PDF]
Phys. Rev. C 103, 044304 (2021), 2021 A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham exchange-correlation functional. The improved functional is determined by empirical exact ground-state densities of finite systems.
arxiv +1 more source
Phonons and related crystal properties from density-functional perturbation theory [PDF]
, 2000 This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method.
S. Baroni +3 more
semanticscholar +1 more source
Alchemical perturbation density functional theory
Physical Review Research, 2020 We introduce an orbital-free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density functional estimates ...
Guido Falk von Rudorff +1 more
doaj +1 more source