Themed collection New horizons in density functional theory

26 items
Front/Back Matter

Poster list

From the themed collection: New horizons in density functional theory
Front/Back Matter

List of participants

From the themed collection: New horizons in density functional theory
Paper

Concluding remarks for the new horizons in density functional theory Faraday Discussion

The present contribution tries to succinctly review the progress presented during the Faraday Discussions on New horizons in density functional theory that took place online, 2–4 September 2020.

Graphical abstract: Concluding remarks for the new horizons in density functional theory Faraday Discussion
From the themed collection: New horizons in density functional theory
Paper

Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings

Subsystem DFT allows easy access to spin densities for arbitrary broken-symmetry states of radical aggregates.

Graphical abstract: Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings
From the themed collection: New horizons in density functional theory
Paper

Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory

We develop expressions for electron density defined through the linear response for general density functional approximations, demonstrating results for orbital functionals and for many-body perturbation theory, and explore the connections to developments in DFT.

Graphical abstract: Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory
From the themed collection: New horizons in density functional theory
Paper

Deriving approximate functionals with asymptotics

Could asymtotic expansions make DFT a high accuracy theory?

Graphical abstract: Deriving approximate functionals with asymptotics
From the themed collection: New horizons in density functional theory
Paper

Cost-effective composite methods for large-scale solid-state calculations

Cost-effective hybrid DFT composite methods allow for large-scale solid-state calculations with small-scale computing resources.

Graphical abstract: Cost-effective composite methods for large-scale solid-state calculations
From the themed collection: New horizons in density functional theory
Paper

Optical spectra of 2D monolayers from time-dependent density functional theory

Our recently developed pure Kohn–Sham approach for the calculation of optical spectra is applied to the challenging case of 2D monolayers. Our protocol yields a qualitatively good optical spectrum for h-BN, whereas improvements are needed for MoS2.

Graphical abstract: Optical spectra of 2D monolayers from time-dependent density functional theory
From the themed collection: New horizons in density functional theory
Open Access Paper

Improving the exchange and correlation potential in density-functional approximations through constraints

We review and expand on our work to impose constraints on the effective Kohn–Sham (KS) potential of local and semi-local density-functional approximations.

Graphical abstract: Improving the exchange and correlation potential in density-functional approximations through constraints
From the themed collection: New horizons in density functional theory
Paper

Lieb–Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem

Compliance with the Lieb–Oxford bound is investigated for density-functional methods based on the ACFD theorem to treat correlation. Correlation pair densities resulting from such methods are compared with highly accurate reference values.

Graphical abstract: Lieb–Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem
From the themed collection: New horizons in density functional theory
Paper

Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states

In this work we show that the presence of covalent and ionic configurations in a wavefunction gives rise to spatial regions where the effects of suppression and enhancement of correlation energy, respectively, dominate.

Graphical abstract: Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states
From the themed collection: New horizons in density functional theory
Paper

Strategies to build functionals of the density, or functionals of Green’s functions: what can we learn?

The present work examines ways in which model systems are used to design approximate functionals of Green's functions or of the density. It advocates efforts to select and tabulate models that are more flexible than the homogeneous electron gas.

Graphical abstract: Strategies to build functionals of the density, or functionals of Green’s functions: what can we learn?
From the themed collection: New horizons in density functional theory
Paper

Design of auxiliary systems for spectroscopy

In this contribution, we advocate the possibility of designing auxiliary systems with effective potentials or kernels that target only the specific spectral properties of interest and are simpler than the self-energy of many-body perturbation theory or the exchange–correlation kernel of time-dependent density-functional theory.

Graphical abstract: Design of auxiliary systems for spectroscopy
From the themed collection: New horizons in density functional theory
Paper

A posteriori error estimation for the non-self-consistent Kohn–Sham equations

We address the problem of rigorously bounding the errors in the numerical solution of the Kohn–Sham equations in the pseudopotential approximation. We demonstrate our method by providing band structure diagrams of silicon annotated with the total error.

Graphical abstract: A posteriori error estimation for the non-self-consistent Kohn–Sham equations
From the themed collection: New horizons in density functional theory
Paper

Weight dependence of local exchange–correlation functionals in ensemble density-functional theory: double excitations in two-electron systems

We discuss the construction of first-rung weight-dependent exchange–correlation density-functional approximations for He and H2 specifically designed for the computation of double excitations within Gross–Oliveira–Kohn-DFT.

Graphical abstract: Weight dependence of local exchange–correlation functionals in ensemble density-functional theory: double excitations in two-electron systems
From the themed collection: New horizons in density functional theory
Paper

Insights into one-body density matrices using deep learning

Deep-learning constraints of the one-body reduced density matrix from its compressibility to enable efficient determination of key observables.

Graphical abstract: Insights into one-body density matrices using deep learning
From the themed collection: New horizons in density functional theory
Paper

Spin-state dependence of exchange–correlation holes

The exchange–correlation holes of different spin-states are analyzed, as a step towards explicitly spin-state dependent density-functional approximations.

Graphical abstract: Spin-state dependence of exchange–correlation holes
From the themed collection: New horizons in density functional theory
Paper

London dispersion forces without density distortion: a path to first principles inclusion in density functional theory

We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange–correlation holes of the isolated fragments.

Graphical abstract: London dispersion forces without density distortion: a path to first principles inclusion in density functional theory
From the themed collection: New horizons in density functional theory
Paper

Developing new and understanding old approximations in TDDFT

In this paper we derive a new expression for the exact exchange–correlation potential from a coupling-constant path integration.

Graphical abstract: Developing new and understanding old approximations in TDDFT
From the themed collection: New horizons in density functional theory
Paper

Variational calculations of excited states via direct optimization of the orbitals in DFT

A direct optimization method for obtaining excited electronic states using density functionals is presented.

Graphical abstract: Variational calculations of excited states via direct optimization of the orbitals in DFT
From the themed collection: New horizons in density functional theory
Open Access Paper

A machine learning based intramolecular potential for a flexible organic molecule

Here, we employ the kernel regression machine learning technique to construct an analytical potential that reproduces the quantum mechanical potential energy surface of a small, flexible, drug-like molecule, 3-(benzyloxy)pyridin-2-amine.

Graphical abstract: A machine learning based intramolecular potential for a flexible organic molecule
From the themed collection: New horizons in density functional theory
Paper

Multi-state pair-density functional theory

Multi-state Pair-Density Functional Theory (MS-PDFT) gives the correct topology of interacting potential energy surfaces where state-specific calculations fail.

Graphical abstract: Multi-state pair-density functional theory
From the themed collection: Celebrating our 2021 Prizewinners
Discussion

New approaches to study excited states in density functional theory: general discussion

From the themed collection: New horizons in density functional theory
Discussion

Strong correlation in density functional theory: general discussion

From the themed collection: New horizons in density functional theory
Discussion

New density-functional approximations and beyond: general discussion

From the themed collection: New horizons in density functional theory
Discussion

Challenges for large scale simulation: general discussion

From the themed collection: New horizons in density functional theory
26 items

About this collection

We are delighted to share with you a selection of the papers associated with a Faraday Discussion on New horizons in density functional theory. More information about the event may be found here: http://rsc.li/dft-fd2020. Density functional theory (DFT) is today’s most widely used method for practical computational electronic structure calculations across chemistry, physics and materials science. It is not only the first alternative for running simulations, but it has also delivered an alternative view-point for thinking about the electronic structure of an enormous range of molecular and solid state systems. Fuelled by a rapid increase in computational power and the advent of linear scaling technologies the systems to which DFT may be applied have become ever larger, more complex and more diverse. This rapid growth in the range of problems that may be subjected to computational study has often highlighted new challenges for DFT methodologies in terms of accuracy, speed and scope, spurring many new developments in the field.

This Faraday Discussion will help to foster new interactions between chemists, physicists, materials scientists and applied mathematicians who develop new density-functional methods and rely on this approach as a key tool in their research. By sharing the latest cutting edge developments and exchanging experience regarding their relative merits the discussion should help bring these new methods to practical application quickly and effectively. The format of the Faraday discussion is an important accelerator for the exchange of ideas in a manner that is not usually possible at conventional meetings.

Spotlight

Advertisements