Energies of atoms with nonspherical charge densities calculated with nonlocal density-functional theory

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Energies of atoms with nonspherical charge densities calculated with nonlocal density-functional theory

Abstract

References

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

Citations

Toward improved density functionals for the correlation energy

Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness

Excitations and benchmark ensemble density functional theory for two electrons

Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory

Bond-energy calculations of Cu2, Ag2, and CuAg with the generalized gradient approximation

Force field and potential due to the Fermi-Coulomb hole charge for nonspherical-density atoms

Planar-surface charge densities and energies beyond the local-density approximation

Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients

Cohesive energy of 3d transition metals: Density functional theory atomic and bulk calculations

Accurate optimized-potential-model solutions for spherical spin-polarized atoms: Evidence for limitations of the exchange-only local spin-density and generalized-gradient approximations

Self-consistent implementation of nonlocal exchange and correlation in a Gaussian density-functional method

Generalized-gradient-approximation study of the magnetic and cohesive properties of bcc, fcc, and hcp Mn

Nonlocality in the density-functional description of bonding in Li2, N2, O2, and F2

Molecular-bond-energy calculations based on the Harris-functional approximation coupled with the generalized-gradient approximation

Density-functional calculations for small iron clusters: Fen, Fen+, and Fen- for n <= 5

Theoretical study of the structure and binding of iron clusters: Fen (n <= 5)

Ground-state properties of Fe, Co, Ni, and their monoxides: Results of the generalized gradient approximation

Ground-state properties of third-row elements with nonlocal density functionals

Atoms embedded in an electron gas: Beyond the local-density approximation

Pseudopotentials for non-local-density functionals

First-principles calculation of the electronic structure of sapphire: Bulk states

First-row diatomics: Calculation of the geometry and energetics using self-consistent gradient-functional approximations

First-principles pseudopotential calculations of magnetic iron

Gradient-corrected density functionals: Full-potential calculations for iron

Chemical bond as a test of density-gradient expansions for kinetic and exchange energies

Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole

Fourth-order gradient corrections to the exchange-only energy functional: Importance of

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3

Benchmarking approximate density functional theory. I. s/d excitation energies in 3d transition metal cations

State-to-state chemiluminescence in reactions of Mn atoms with S2Cl2

Use of gradient-corrected functionals in total-energy calculations for solids

Vacancy-formation energies for fcc and bcc transition metals

Cohesive properties of crystalline solids by the generalized gradient approximation

Nonlocal-density-functional bond-energy calculations of cage-shaped carbon fullerenes: C32 and C60

Use of the generalized gradient approximation in pseudopotential calculations of solids

Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations

Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory

Generalized gradient-expansion approximation for the exchange energy

Generalized Gradient Approximation Made Simple

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

Trending Feeds

COVID-19

Blastomycosis

Nuclear Pore Complex in ALS/FTD

Applications of Molecular Barcoding

Chronic Fatigue Syndrome

Evolution of Pluripotency

Position Effect Variegation

STING Receptor Agonists

Microbicide

Related Papers

Analysis of the local-density approximation of density-functional theory

Self-consistent implementation of nonlocal exchange and correlation in a Gaussian density-functional method

Improving energies by using exact electron densities

Ab initio determination of accurate electron affinities of B, C, O, and F

Many-electron energy-density-functional theory: Point transformations and one-electron densities