Related papers: $G^0W^0$ implementation based on the pseudopotenti…
Quasiparticle (QP) excitations are extremely important for understanding and predicting charge transfer and transport in molecules, nanostructures and extended systems. Since density functional theory (DFT) within the Kohn-Sham (KS)…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four $GW$ variants $-$ $G_{0}W_{0}$ using the Godby-Needs plasmon-pole approximation…
We introduce a highly-parallelizable architecture for estimating parameters of compact binary coalescence using gravitational-wave data and waveform models. Using a spherical harmonic mode decomposition, the waveform is expressed as a sum…
Quantum technology provides a ground-breaking methodology to tackle challenging computational issues in power systems, especially for Distributed Energy Resources (DERs) dominant cyber-physical systems that have been widely developed to…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…
The Quantum Approximate Optimization Algorithm (QAOA) is a leading candidate for achieving quantum advantage in combinatorial optimization on Near-Term Intermediate-Scale Quantum (NISQ) devices. However, random initialization of the…
We investigate the quasiparticle band structure of anatase TiO2, a wide gap semiconductor widely employed in photovoltaics and photocatalysis. We obtain GW quasiparticle energies starting from density-functional theory (DFT) calculations…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
One of the main bottlenecks in gravitational wave (GW) astronomy is the high cost of performing parameter estimation and GW searches on the fly. We propose a novel technique based on Reduced Order Quadratures (ROQs), an application and…
Efficient implementations of electronic structure methods are essential for first-principles modeling of molecules and solids. We here present a particularly efficient common framework for methods beyond semilocal density-functional theory,…
Quantum computing has the potential to improve our ability to solve certain optimization problems that are computationally difficult for classical computers, by offering new algorithmic approaches that may provide speedups under specific…
In the context of digital twins, structural health monitoring (SHM) constitutes the backbone of condition-based maintenance, facilitating the interconnection between virtual and physical assets. Guided wave propagation (GWP) is commonly…
Gravitational wave detection requires sophisticated signal processing to identify weak astrophysical signals buried in instrumental noise. Traditional matched filtering approaches face computational challenges with diverse signal…
Quadratic Unconstrained Binary Optimization (QUBO) problems are prevalent in various applications and are known to be NP-hard. The seminal work of Goemans and Williamson introduced a semidefinite programming (SDP) relaxation for such…
The Quantum Approximate Optimization Algorithm (QAOA) uses a quantum computer to implement a variational method with $2p$ layers of alternating unitary operators, optimized by a classical computer to minimize a cost function. While rigorous…
A GW approximation (GWA) method named U+GWA is proposed, where we can start GWA with more localized wave functions obtained by the local spin-density approximation (LSDA)+U method. Then GWA and U+GWA are applied to MnO, NiO, and V$_2$O$_3$…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
We introduce stochastic GW with the orthogonalized projector augmented-wave method (OPAW-sGW). This implementation enables accurate quasiparticle band gaps on significantly coarser real-space grids than norm-conserving pseudopotential sGW…