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Themed collection New horizons in density functional theory

17 items
Accepted Manuscript - Paper

Deriving approximate density functionals with asymptotics

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

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

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

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

From the themed collection: New horizons in density functional theory
Open Access Accepted Manuscript - Paper

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

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

Assessment of Methods developed for the Kohn-Sham correlation energy within the framework of the Adiabatic-Connection-Fluctuation-Dissipation Theorem

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

Embracing local suppression and enhancement of dynamic correlation effects in a CAS$\Pi$DFT method for efficient description of excited states

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

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
Accepted Manuscript - Paper

Design of auxiliary systems for spectroscopy

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

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

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

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
Accepted Manuscript - Paper

Insights into one-body density matrices using deep learning

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

Spin-State Dependence of Exchange-Correlation Holes

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

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
Accepted Manuscript - Paper

Developing New and Understanding Old Approximations in TDDFT

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

Variational Calculations of Excited States Via Direct Optimization of Orbitals in DFT

From the themed collection: New horizons in density functional theory
Open Access Accepted Manuscript - Paper

A machine learning based intramolecular potential for a flexible organic molecule

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

Multi-State Pair-Density Functional Theory

From the themed collection: New horizons in density functional theory
17 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.

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