Occupation numbers in density-functional calculations [PDF]
Physical Review B, 1995 10 pages, Revtex, accepted for publication by Phys.Rev ...
Valiev, M. M., Fernando, G. W.
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Localized Active Space Pair-Density Functional Theory [PDF]
, 2021 Accurate quantum chemical methods for the prediction of spin-state energy gaps for strongly correlated systems are computationally expensive and scale poorly with the size of the system.
Matthew R., Hermes +4 more
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The Elephant in the Room of Density Functional Theory Calculations [PDF]
The Journal of Physical Chemistry Letters, 2017 Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $μ$Hartree accuracy. These quasi-exact references allow us to quantify the accuracy of standard all-electron basis sets that are believed to ...
Stig Rune Jensen +6 more
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Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations [PDF]
, 2022 We present a new implementation for computing spin-orbit couplings (SOCs) within time-dependent density-functional theory (TD-DFT) framework in the stan- dard spin-conserving formulation as well in the spin-flip variant (SF-TD-DFT). This approach employs
Anna , Krylov +2 more
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Generalised stacking fault energies of copper alloys - density functional theory calculations [PDF]
Journal of Mining and Metallurgy. Section B: Metallurgy, 2019 Generalised stacking fault energies of copper alloys have been calculated using density functional theory. Stacking fault energy of copper alloys is correlated with the d–electrons number of transition metal alloying element.
Muzyk M., Kurzydłowski K.J.
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Understanding Catalytic Activity Trends of Electrochemical Ammonia Oxidation Reaction using Density Functional Theory Calculations and Microkinetic Modeling [PDF]
, 2021 Electrochemical ammonia oxidation reaction (AOR) is promising as an alternative anodic reaction to oxygen evolution in water electrolysis system. Herein, we develop a microkinetic model based on density functional theory (DFT) calculations for all ...
Seoin, Back, Ho Yeon, Jang
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Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory [PDF]
, 2021 The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for ...
Donald, Truhlar +2 more
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Virtual undergraduate chemical engineering labs based on density functional theory calculations
Chemistry Teacher International, 2023 Offering virtual laboratories to chemical engineering students is likely to extend beyond the COVID-19 era. Thus, there is a need to develop more simulation-based tasks in a wide blend of subjects, spanning thermodynamics, chemical reactions, and unit ...
Altarawneh Mohammednoor
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An atomic scale mechanism for the antimalarial action of chloroquine from density functional theory calculations [PDF]
, 2014 The X-ray crystal structures of complexes between the antimalarial drugs quinine, quinidine and halofantrine and their biological target, iron(III) ferriprotoporphyrin IX (FePPIX), have been reported in the literature (de Villiers et al. in ACS Chem Biol
Durrant, Marcus, Acharige, Anjana
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Electronic Structure Calculations at Macroscopic Scales [PDF]
, 2007 Electronic structure calculations, especially those using density-functional theory have provided many insights into various materials properties in the recent decade.
Gavini, Vikram
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