Results 11 to 20 of about 241,907 (265)
Combining density-functional theory and density-matrix-functional theory [PDF]
Physical Review A, 2010 We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density functional with a long-range density-matrix functional.
Rohr, Daniel R. +2 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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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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Current densities in density-functional theory [PDF]
Physical Review A, 2013 It is well known that any given density rho(x)can be realized by a determinantal wave function for N particles. The question addressed here is whether any given density rho(x) and current density j(x) can be simultaneously realized by a (finite kinetic energy) determinantal wave function.
Lieb, Elliott H., Schrader, Robert
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Nuclear density functional theory
Advances in Physics: X, 2020 The goal of nuclear structure physics is to provide a complete understanding of the static properties of atomic nuclei, their excitation spectra, their response to external fields and their decays.
G. Colò
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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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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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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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