Accelerating Improvements in Density Functional Theory
CECAM-HQ-EPFL, Lausanne, Switzerland
Please submit your abstract. To do so register including your abstract under the tab "Participate". Then include your abstract in the "Motivation" field.
We will notify accepted participants soon after the submission deadline. Accepted participants will be assigned to present a contributed talk or a poster.
Density functional theory (DFT) is a method for solving the electronic structure problem defined by the Schrödinger equation of interacting electrons . It has become an extremely widespread technique in the physical, biological, and materials sciences and it contributes significantly to the world’s overall computational expenses [2, 3, 4]. Its most used implementation relies on the solution of the Kohn-Sham (KS) equations . While DFT is in principle exact, the exchange-correlation (XC) energy must be approximated. High-quality approximations determine the ability of DFT for providing useful predictions of physical phenomena.
As key topic in our workshop, we will address recent progress on XC approximations for ground-state DFT [6, 7, 8] and time-dependent DFT [9, 10, 11]. This includes recent meta-generalized-gradient approximations (meta-GGAs) [12, 13, 14], hybrid [15, 16, 17, 18], local hybrid , and range-separated hybrid functionals [20, 21, 22], as well as methods for non-collinear magnetism [23, 24] and dispersion interactions [25, 26, 27].
One of the leading methods for constructing XC approximations relies on known constraints on the unknown exact XC functional , which will be another central topic of our workshop. These include the adiabatic connection , self-interaction freedom , piecewise linearity , discontinuities [32, 33, 34], delocalization error [35, 36], ensembles [37, 38, 39, 40, 41, 42], asymptotic behavior , integer preference , zero-force theorem, memory effects .
Furthermore, we will cover recent developments for XC approximations beyond the density and its gradients such as the conditional probability densities [46, 47], orbital densities , pair densities, and other quantities.
Applying DFT to systems of ever-increasing size is limited by the formally cubic scaling of the KS equations. Circumventing this computational bottleneck is an active area of research and is tackled by orbital-free DFT , linear-scaling algorithms , and stochastic methods .
Finally, formal developments in DFT are also driven by related methods such as many-body perturbation theory , wavefunction theory, and embedding methods [53, 54, 55].
Additionally, our workshop will cover two rapidly emerging topics: Employing machine learning for improving and accelerating DFT calculations are active lines of research [56, 57, 58].
Likewise, utilizing DFT in the warm-dense-matter (WDM) regime [59, 60, 61] is an emerging field enabling novel applications in the astrophysical domain (planetary cores, brown dwarfs, white dwarfs, and neutron star atmospheres) and supporting progress towards inertial confinement fusion. However, the unique temperature-pressure phase space of WDM poses significant challenges for first principles methods [62, 63, 64, 65, 66, 67, 68, 69], which will be addressed in our workshop.
Attila Cangi (Center for Advanced Systems Understanding, Helmholtz-Zentrum Dresden-Rossendorf) - Organiser & speaker
Hardy Gross (The Hebrew University of Jerusalem) - Organiser & speaker
Eli Kraisler (Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, Hebrew University of Jerusalem, Israel ) - Organiser & speaker
Kieron Burke (UC Irvine) - Organiser & speaker