Terkko Navigator / -/ Feeds / "density functionals "

Modeling Electrochemical Processes with Grand Canonical Treatment of Many-Body Perturbation Theory

Calculating bond dissociation energies of X-H (X=C, N, O, S) bonds of aromatic systems via density functional theory: a detailed comparison of methods

How do the available density functionals perform on the calculation of eigenvalues of frontier to deeper orbitals? A metric space evaluation of experimental and quantum chemical findings

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

On Minimax Interpolation of Stationary Sequences

Molecules, Vol. 27, Pages 3874: Current Status of Quantum Chemical Studies of Cyclodextrin Host–Guest Complexes

Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials

Benchmarking magnetizabilities with recent density functionals

Model nuclear energy density functionals derived from ab initio calculations

Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

Assessing the Tamm–Dancoff approximation, singlet–singlet, and singlet–triplet excitations with the latest long-range corrected double-hybrid density functionals

Density Functionals

Density Sensitivity of Empirical Functionals.

Quasi-dimensional models applied to kinetic and exchange energy density functionals

Analytical classical density functionals from an equation learning network

Analytical classical density functionals from an equation learning network

Computation, Vol. 10, Pages 45: Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

The bifunctional formalism: an alternative treatment of density functionals

Molecules, Vol. 25, Pages 5174: Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation

Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark

Density Functional Theory for Molecule-Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not.

Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

Models and corrections: Range separation for electronic interaction—Lessons from density functional theory

Optimized Pseudopotentials and Basis Sets for Semiempirical Density Functional Theory for Electrocatalysis Applications

[ASAP] Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings

Accurate Hybrid Density Functionals with UW12 Correlation

[ASAP] Perspectives on van der Waals Density Functionals: The Case of TiS₂

Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms

[ASAP] Hydride Affinities for Main-Group Hydride Reductants: Assessment of Density Functionals and Trends in Reactivities

Meta-Local Density Functionals: A New Rung on Jacob’s Ladder

Optimal bandwidth estimators of kernel density functionals for contaminated data

Electronic structure, optical properties, and electron dynamics in organic dye-sensitized TiO2 interfaces by local hybrid density functionals

Retraction Note: Quasi-dimensional models applied to kinetic and exchange energy density functionals

[ASAP] Analytic Gradients for the Long-Range-Corrected XYG3 Type of Doubly Hybrid Density Functionals: Theory, Implementation, and Assessment

Toward chemical accuracy at low computational cost: Density-functional theory withσ-functionals for the correlation energy

Implementation of Orbital Functionals in the Context of Time-Dependent Density-Functional Theory

Approximate density matrix functionals applied to hetero-atomic bond dissociation

Toward a Resolution of the Static Correlation Problem in Density Functional Theory from Semidefinite Programming.

Detection and Correction of Delocalization Errors for Electron and Hole Polarons Using Density-Corrected DFT

Smoothness and monotonicity of the excursion set density of planar Gaussian fields

Introductory Lecture: When the Density of the Noninteracting Reference System is not the Density of the Physical System in Density Functional Theory

An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory

Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied

Machine-Learned Energy Functionals for Multiconfigurational Wave Functions

Molecules, Vol. 25, Pages 5176: A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes

Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization

Surprisingly Good Performance of XYG3 Family Functionals Using a Scaled KS-MP3 Correlation

Real progress on machine learning for density functional theory

Topological Singular Set of Vector-Valued Maps, II: $$\varGamma $$Γ -convergence for Ginzburg–Landau type functionals