Related papers: Ab Initio Effective One-Electron Potential Operato…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
This article presents an alternative formulation of quasi-degenerate perturbation theory (QDPT). The development results by simplifying established many-body (MB) techniques to systems of non-interacting particles (NIP). While the physical…
Until recently, electromagnetic finite element PIC (EM-FEMPIC) methods that demonstrated charge conservation used explicit field solvers. It is only recently, that a series of papers developed the mathematics necessary for charge…
The O vacancy (Ov) formation energy, $E_\textrm{Ov}$, is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catalysis. These defects are routinely studied with density…
The polarizability operator plays a central role in density functional perturbation theory and other perturbative treatment of first principle electronic structure theories. The cost of computing the polarizability operator generally scales…
Smart multiantenna wireless power transmission can enable perpetual operation of energy harvesting (EH) nodes in the internet-of-things. Moreover, to overcome the increased hardware cost and space constraints associated with having large…
Solving the many-electron problem, even approximately, is one of the most challenging and simultaneously most important problems in contemporary condensed matter physics with various connections to other fields. The standard approach is to…
In this dissertation, I introduce the principles and methods of effective field theory and describe my work in three EFTs: First, in the perturbative QCD region, I use soft collinear effective theory (SCET) to prove that strong interaction…
The limitations of centralized optimization methods for power systems operation have led to the distributed computing paradigm, particularly in power distribution systems. The existing techniques reported in recent literature for solving…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with $4d$, $5d$, $6s$ and $6p$ valence spaces. These ccECPs are given as a sum of spin-orbit averaged…
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…
The exact exchange potential in time-dependent density-functional theory is defined as an orbital functional through the time-dependent optimized effective potential (TDOEP) method. We numerically solve the TDOEP integral equation for the…
Recently, we have derived a two--nucleon potential and consistent nuclear electromagnetic currents in chiral effective field theory with pions and nucleons as explicit degrees of freedom. The calculation of the currents has been carried out…
This paper proposes a two-stage optimization framework to evaluate whether cost-optimal electric vehicle (EV) charging infrastructure translates into effective operation under distribution grid constraints. The proposed approach explicitly…
Low-energy effective field theories (EFT) encode information about the physics at high energies--i.e., the high-energy theory (HET). To extract this information the EFT and the HET have to be matched to each other. At the one-loop level,…
Despite of its huge successes in vast amount of applications, the Kohn-Sham scheme of density functional theory (DFT-Kohn-Sham) has not been able to get reliable ionization potentials (IP) for semiconductors, due to self-interaction error…
Quantum computers offer the potential to simulate nuclear processes that are classically intractable. With the goal of understanding the necessary quantum resources to realize this potential, we employ state-of-the-art…
We perform a model-independent analysis of the magnetic and electric dipole moments of the muon and electron. We give expressions for the dipole moments in terms of operator coefficients of the low-energy effective field theory (LEFT) and…
Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory…