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Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…

The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…

We combine high-level theoretical and \emph{ab initio} understanding of graphite to develop a simple, parametrised force-field model of interlayer binding in graphite, including the difficult non-pairwise-additive coupled-fluctuation…

We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new…

Solving the fundamental and optical gap problems, which yield information about charged and neutral excitations in electronic systems, is one of the biggest challenge in density-functional theory (DFT). Despite their intrinsic difference,…

We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…

An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…

We present a new analysis of exchange and dispersion effects for calculating halogen-bonding interactions in a wide variety of complex dimers (69 total) within the XB18 and XB51 benchmark sets. Contrary to previous work on these systems, we…

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…

We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density functional theory (DFT) and local density approximation (LDA).…

Exchange interaction strongly influences the long-range behavior of localized electron orbitals and quantum tunneling amplitudes.In the Hartree-Fock approximation the exchange produces a power-law decay instead of the usual exponential…

A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…

Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…

To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…

Establishing the underlying links between the diverse landscape of theoretical frameworks for simulating strongly correlated matter is crucial for advancing our understanding of these systems. In this work, we focus on the Ghost Gutzwiller…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

Motivated by recent work in this area we expand on a generalization of port-Hamiltonian systems that is obtained by replacing the Hamiltonian function representing energy storage by a general Lagrangian subspace. This leads to a new class…

We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…