Deriving approximate density functionals with asymptotics
Cost-effective composite methods for large scale solid-state calculations
Optical spectra of 2D monolayers from time-dependent density functional theory
Improving the exchange and correlation potential in density functional approximations through constraints
Assessment of Methods developed for the Kohn-Sham correlation energy within the framework of the Adiabatic-Connection-Fluctuation-Dissipation Theorem
Embracing local suppression and enhancement of dynamic correlation effects in a CAS$\Pi$DFT method for efficient description of excited states
Strategies to build functionals of the density, or functionals of Green's functions: what can we learn?
Design of auxiliary systems for spectroscopy
A posteriori error estimation for the non-self-consistent Kohn-Sham equations
Weight Dependence of Local Exchange-Correlation Functionals in Ensemble Density-Functional Theory: Double Excitations in Two-Electron Systems
Insights into one-body density matrices using deep learning
Spin-State Dependence of Exchange-Correlation Holes
London dispersion forces without density distortion: a path to first principles inclusion in density functional theory
Developing New and Understanding Old Approximations in TDDFT
Variational Calculations of Excited States Via Direct Optimization of Orbitals in DFT
A machine learning based intramolecular potential for a flexible organic molecule
Multi-State Pair-Density Functional Theory
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.