Results 21 to 30 of about 10,862,879 (307)
Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory [PDF]
, 2023 We present a quantum embedding method for ground and excited states of extended systems that uses multiconfiguration pair-density functional theory (MC-PDFT) with densities provided by periodic density matrix embedding theory (pDMET).
Matthew , Hermes +5 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
openaire +2 more sources
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
Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits [PDF]
, 2022 Pseudo-tetrahedral organometallic complexes containing chromium(IV) and aryl ligands have been experimentally identified as promising molecular qubit candidates. Here we present a computational protocol based on multiconfiguration pair-density functional
Arturo, Sauza-de la Vega +11 more
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Multi-State Density Functional Theory for Ground and Excited States [PDF]
, 2021 We report a rigorous formulation of multi-state density functional theory (MSDFT) that extends the Kohn-Sham (KS) energy functional for the ground state to a Hamiltonian matrix functional H[D] of the density matrix D in the space spanned by the lowest N ...
Jiali, Gao, Yangyi, Lu
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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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A Density Functional Theory for the Average Electron Energy [PDF]
, 2022 A formally exact density functional theory (DFT) determination of the average electron energy is presented. Our theory, which is based on a different accounting of energy functional terms, partially solves one well known downside of conventional Kohn ...
Stefano, Racioppi +7 more
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Quantifying energetic information in density functional theory [PDF]
, 2022 Energy and information are two fundamental concepts in physics and chemistry. In density functional theory (DFT), all information pertaining to stability, reactivity, and other properties is encompassed in the ground state electron density.
Shubin, Liu, Shubin Liu
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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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