Results 21 to 30 of about 921,873 (354)
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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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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Spin in density‐functional theory [PDF]
International Journal of Quantum Chemistry, 2012 AbstractThe accurate description of open‐shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. Although density‐functional theory (DFT) is widely applied in this area, the sometimes severe limitations of its currently available approximate realizations often preclude its ...
Jacob Christoph R., Reiher Markus
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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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Pair Densities in Density Functional Theory [PDF]
Multiscale Modeling & Simulation, 2015 30 ...
Huajie Chen, Gero Friesecke
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Solitons in Nuclear Time-Dependent Density Functional Theory
Frontiers in Physics, 2020 The soliton existence in sub-atomic many-nucleon systems will be discussed. In many nucleon dynamics represented by the nuclear time-dependent density functional formalism, much attention is paid to energy and mass dependence of the soliton existence. In
Yoritaka Iwata
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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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Journal of Computational Chemistry, 2020 We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic‐Structure Reconstruction (LOBSTER) for chemical‐bonding analysis in periodic systems.
R. Nelson +5 more
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