Related papers: An Exchange-Based Diagnostic for Static Correlatio…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
This paper addresses the problem of domain shifts in electric motor vibration data created by new operating conditions in testing scenarios, focusing on bearing fault detection and diagnosis (FDD). The proposed method combines the Harmonic…
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
Most torsional barriers are predicted to high accuracy (about 1kJ/mol) by standard semilocal functionals, but a small subset has been found to have much larger errors. We create a database of almost 300 carbon-carbon torsional barriers,…
This contribution is a follow-up of a recent paper by the authors on adaptive, non-linear time-frequency transforms, focusing on the STFT based transforms. The adaptivity is provided by a focus function, that depends on the analyzed…
The exchange interaction is investigated theoretically for electrons confined to a 2-D sample placed in a linearly varying magnetic field perpendicular to the plane. Unusual and interesting behavior is predicted: starting from zero, as one…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We compare the predictions of the dynamic structure factor (DSF) of ambient polycrystalline aluminium from time-dependent density functional theory (TDDFT) in the pair continuum regime to recent ultrahigh resolution x-ray Thomson scattering…
Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…
Since in DFT+U there are multiple self-consistent electronic solutions, the so called metastable states, the elastic constants computed from stress-vs-strain will be incorrect if some of the strained configurations fall into a different…
Cluster synchronization is a fundamental phenomenon in systems of coupled oscillators. Here, we investigate clustering patterns that emerge in a unidirectional ring of four delay-coupled electrochemical oscillators. A voltage parameter in…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improved methods have been developed in the past, a simple and…
The static topological fractional charge (TFC) in condensed matter systems is related to the band topology and thus has potential applications in topological quantum computation. However, the experimental measurement of these TFCs in…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…