Results 81 to 90 of about 1,338,720 (179)

Solving deep-learning density functional theory via variational autoencoders

Machine Learning: Science and Technology
In recent years, machine learning models, chiefly deep neural networks, have revealed suited to learn accurate energy-density functionals from data.
Emanuele Costa, Giuseppe Scriva, Sebastiano Pilati   +2 more
doaj   +1 more source

Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study

Molecules, 2016
The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin ...
Guo-Jun Kang, Chao Song, Xue-Feng Ren
doaj   +1 more source

Leveraging normalizing flows for orbital-free density functional theory

Machine Learning: Science and Technology
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the normalization constraint.
Alexandre de Camargo, Ricky T Q Chen, Rodrigo A Vargas-Hernández   +2 more
doaj   +1 more source

Neural Density Functional Theory of Liquid-Gas Phase Coexistence

Physical Review X
We use supervised machine learning together with the concepts of classical density functional theory to investigate the effects of interparticle attraction on the pair structure, thermodynamics, bulk liquid-gas coexistence, and associated interfacial ...
Florian Sammüller, Matthias Schmidt, Robert Evans   +2 more
doaj   +1 more source

Ground-State Quantum-Electrodynamical Density-Functional Theory

, 2017
In this work we establish a density-functional reformulation of coupled matter-photon problems subject to general external electromagnetic fields and charge currents.
Ruggenthaler, M.
core  

Hydrodynamic density functional theory of simple dissipative fluids

New Journal of Physics
In this paper, a statistical physical derivation of thermodynamically consistent fluid mechanical equations is presented for non-isothermal viscous molecular fluids.
Gyula I Tóth
doaj   +1 more source

Accurate Electron-Phonon Interactions from Advanced Density Functional Theory

PRX Energy
Electron-phonon coupling (EPC) is key to understanding charge transport, band renormalization, and superconductivity in energy materials, including correlated transition-metal oxides, ferroelectric perovskites, optoelectronic semiconductors, and phonon ...
Yanyong Wang, Manuel Engel, Christopher Lane, Yubo Zhang, Henrique Miranda, Lin Hou, Bernardo Barbiellini, Robert S. Markiewicz, Jian-Xin Zhu, Georg Kresse, Arun Bansil, Jianwei Sun, Ruiqi Zhang   +12 more
doaj   +1 more source

Density Functional Theory Calculations for Diaminonaphthalene Molecules group

مجلة علوم ذي قار, 2019
Theoretical studies for calculating molecular structure parameters of naphthalene and its simplest derivatives with electron-donating groups (di-amino) in different positions were performed using density functional theory (DFT). Based on B3LYP with 6-31(
Ali Taher Mohi
doaj  

Density functional theory

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for first-principles electronic structure calculation are now available.
Nomura, Yusuke, Akashi, Ryosuke
openaire   +2 more sources

Revisiting the Classification of Physisorption Isotherms with Classical Density Functional Theory. [PDF]

J Phys Chem B
Bernet T, Canu C, Jackson G.
europepmc   +1 more source