Related papers: $\Delta$SCF in \texttt{VASP} for excited-state def…
The DFT-$\frac{1}{2}$ method is a band gap correction with GW precision at a DFT computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this…
Extracting information about a system's metastable ground state energy employing functional methods usually hinges on utilizing the late-time behavior of the Euclidean propagator, practically impeding the possibility of determining decay…
Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances of several single-reference wave function methods (CC2,…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method permits calculations of core electron binding energies in materials and molecules at a modest computational cost. However, it has been reported that whilst this method works well for…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
In this work an analysis of the highly vibrationally excited states of thiophosgene (SCCl$_{2}$) is made in order to gain insights into some of the experimental observations and spectral features. The states analyzed herein lie in a…
The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, the interaction between the…
Data-flow testing (DFT) aims to detect potential data interaction anomalies by focusing on the points at which variables receive values and the points at which these values are used. Such test objectives are referred as \emph{def-use…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Algebraic diagrammatic construction (ADC) is a computationally efficient approach for simulating excited electronic states, absorption spectra, and electron correlation. Due to their origin in perturbation theory, the single-reference ADC…
Used for centuries to enhance mechanical properties of materials, solid solution strengthening (SSS) is a classical metallurgical method in which small amounts of impurity elements are added to a base metal. Developed for dilute alloys,…
Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
The nitrogen vacancy (NV) center in diamond, a well-studied, optically active spin defect, is the prototypical system in many state of the art quantum sensing and communication applications. In addition to the enticing properties intrinsic…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Computing stationary states is an important topic for phase field crystal (PFC) models. Great efforts have been made for energy dissipation of the numerical schemes when using gradient flows. However, it is always time-consuming due to the…
Vacancy-cluster color centers in lithium fluoride have been studied in detail both theoretically and experimentally for over a century, giving rise to various applications in solid-state lasers, broadband photonic devices, and radiation…
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…