Results 21 to 30 of about 1,809,685 (327)
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
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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
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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
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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
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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
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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
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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
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netDFT: JAVA Density Functional Theory for solid
SoftwareX, 2023 We present netDFT: JAVA Density Functional Theory, a Java program to solve the KSDFT equation using the pseudopotential method to get a solid’s band structure and total energy.
Agung Danu Wijaya +2 more
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Relativistic density functional theory in nuclear physics
AAPPS Bulletin, 2021 Over the past decades, the relativistic density functional theory has been greatly developed and widely applied to investigate a variety of nuclear phenomena.
Jie Meng, Pengwei Zhao
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Density functional theory, chemical reactivity, and the Fukui functions
Foundations of Chemistry: Philosophical, Historical, Educational and Interdisciplinary Studies of Chemistry, 2022 We review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, we will introduce ...
R. Pucci, G. Angilella
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