Related papers: Parameterized Attenuated Exchange for Generalized …
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
Broken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT calculations give reasonable estimations of exchange…
Since the development of the nonlocal correlation functional vdW-DF, the family of van der Waals density functionals has grown to better describe a wide variety of systems. A recent generation of the vdW-DF family, vdW-DF3, featured a…
Accurate spectroscopic constants and electrical properties of small molecules are determined by means of W4 and post-W4 theories. For a set of 28 first- and second-row diatomic molecules for which very accurate experimental spectroscopic…
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…
In this paper, we apply the recently developed ab initio renormalized excitonic method (REM) to the excitation energy calculations of various molecular aggregates, through the extension of REM to the time-dependent density functional theory…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Radiotherapy treatment planning often relies on time-consuming, trial-and-error adjustments that heavily depend on the expertise of specialists, while existing deep learning methods face limitations in generalization, prediction accuracy,…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
Octupole vibrations are studied in some doubly magic nuclei using the time-dependent Hartree-Fock (TDHF) theory with a Skyrme energy density functional. Through the use of the linear response theory, the energies and transition amplitudes…
We propose a time-varying optimal window width (TVOWW) selection scheme to optimize the performance of several nonlinear-type time-frequency analyses, including the reassignment method, and the synchrosqueezing transform (SST) and its…
In the case of multi-parameter full-waveform inversion, the computation of the additional Hessian terms that contain derivatives with respect to more than one type of parameter is necessary. If a simple gradient-based minimization is used,…
Multilayer van der Waals (vdW) heterostructures have become an important platform in which to study novel fundamental effects emerging at the nanoscale. Standard nanopatterning techniques relying on electron-beam lithography and reactive…
The continuum random-phase approximation is extended to the one applicable to deformed nuclei. We propose two different approaches. One is based on the use of the three dimensional (3D) Green's function and the other is the small-amplitude…
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,…
While superfluidity is accurately grasped with a state that explicitly breaks the particle number symmetry, a precise description of phenomena like the particle transfer during heavy-ion reactions can only be achieved by considering systems…
Waveform Relaxation method (WR) is a beautiful algorithm to solve Ordinary Differential Equations (ODEs). However, because of its poor convergence capability, it was rarely used. In this paper, we propose a new distributed algorithm, named…
First-order electric dipole response functions are implemented for cavity quantum electrodynamics (QED) generalizations of Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) in order to assess the degree to which static…
Thermally activated delayed fluorescence (TADF) emitters are essential for next-generation, high-efficiency organic light-emitting diodes (OLEDs), yet their rational design is hampered by the high computational cost of accurate…
The combination of two-dimensional materials into heterostructures offers new opportunities for the design of optoelectronic devices with tunable properties. However, computing electronic and optical properties of such systems using…