density-functional-theory

Documents about density-functional-theory

• Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals#7013OpenAlex
• Data publication: Unlocking the Power of Orbital-Free Density Functional Theory to Explore the Electronic Structure Under Extreme Conditions#316698RODARE
• Microscopic Statistical Calculation of Nuclear Level Density Based on Relativistic Density Functional Theory#986901arXiv (All)
• CREX and PREX-II reconciled within energy-density functional theory#999741arXiv (All)
• Excited‐State Proton Transfer and Intramolecular Charge Transfer in 1,3‐Diketone Molecules#391992HAL (France)
• Exactly Factorized Molecular Kohn–Sham Density Functional Theory#464318HAL (France)
• Molecular density functional theory with atomistic dipolar solvent to study pressure effect on a Diels–Alder reaction#178055HAL (France)
• Statistical uncertainty quantification for multireference covariant density functional theory#128307arXiv (OAI)
• Reduced-basis method for linear response within nuclear density functional theory#926771arXiv (All)
• Chiral index dependence of Raman spectra of single-walled carbon nanotubes analyzed by scanning-tunneling-microscopy-based tip-enhanced Raman spectroscopy#625758Materials Cloud Archive
• PdH bulk and PdH(hkl) surfaces: Pourbaix stability and hydrogen adsorption revealed#401064ULRR
• Biosynthesized nickel oxide honeycomb nanostructures for DSSC counter electrode : a joint experimental and density functional theory study#649266University of Pretoria Repository
• Van der Waals Density Functional for General Geometries#7312OpenAlex
• Charge radii of calcium isotopes within relativistic configuration-interaction density functional theory#1013613arXiv (All)
• Understanding and Minimizing Density Functional Failures Using Dispersion Corrections#320050DataCite
• Dielectric-dependent hybrid functional from meta-GGA#275069Materials Cloud Archive
• Band Structure Modulation of ZrO2 Nanoparticles for Control of CO Adsorption Properties: A Combined Density Functional Theory - Density Functional Tight Binding Study#985692arXiv (All)
• ALIGNN2 a2f#445385Figshare
• An all-electron numerical method for solving the local density functional for polyatomic molecules#6959OpenAlex
• Density functional theory and machine learning as tools to study fluorine containing molecules#228138Ora Oxford University Research
• Accurate density functional theory for noncovalent interactions in charged systems.#125330NCBI PubMed Central
• Performance improvement of deorbitalized exchange-correlation functionals#206214Materials Cloud Archive
• Semi-Local Exchange-Correlation Approximations in Density Functional Theory#609873arXiv (All)
• Doping-driven Mott transition from steady-state density functional theory#809460arXiv (OAI Expanded)
• Doping-driven Mott transition from steady-state density functional theory#819456arXiv (All)
• Neural-Network-Based Variational Method in Nuclear Density Functional Theory: Application to the Kohn--Sham method#820841arXiv (All)
• DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors#388503Materials Cloud Archive
• PARSEC.py: A Python-Based Real-Space Kohn-Sham Density Functional Theory Code Accelerated by Machine Learned Charge Density.#479252NCBI PubMed Central
• Li8B6: 理论预测的八面体硼核立方超原子#364183HAL (France)
• Resonant Raman spectroscopies beyond density-functional theory#464616Materials Cloud Archive
• GPU acceleration of plane-wave density functional theory calculations in Abinit#800002arXiv (All)
• First principles methods using CASTEP#6943OpenAlex
• An interpretation of quantum foundations based on density functional theory and polymer self-consistent field theory#498706INSPIRE-HEP
• Low-lying states of neutron-rich $N=50$ isotones in multi-reference covariant density functional theory#821305arXiv (All)
• Unraveling Electron Density Reorganization: Energy Decomposition Analysis for Intermolecular Interactions and Electronic Excitations#634972eScholarship
• Many-body perturbation theory vs. density functional theory: a systematic benchmark for band gaps of solids#350071Dbt
• SlakoNet parameters#208537Figshare
• ALIGNN/ALIGNN-FF PureTorch#208549Figshare
• The mechanism of the Rappe Rearrangement – a stereochemical investigation using Density Functional Theory#248611Spiral
• Results of theoretical calculations for AgBeF4 phases#363677Dane Badawcze UW Dataverse OAI Archive
• ALIGNN2 alex_supercon_wlog_knn#445386Figshare
• ALIGNN2 alex_supercon_la_knn#445388Figshare
• ALIGNN2 alex_supercon_debye_knn#445389Figshare
• ALIGNN2 alex_supercon_dosef_knn#445390Figshare
• ALIGNN2 alex_supercon_Tc_knn#445391Figshare
• Machine learning guided high-throughput search of non-oxide garnets#644930Materials Cloud Archive
• Electronic structure and dynamical correlations in antiferromagnetic BiFeO3#644934Materials Cloud Archive
• Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions#650716arXiv (OAI Expanded)
• Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions#652169arXiv (All)
• Resonance Raman Spectra and Electronic Transitions in Carotenoids: A Density Functional Theory Study#933856MIDAS OAI-PMH

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