Related papers: Energy-Specific Bethe-Salpeter Equation Implementa…
Using the simple (symmetric) Hubbard dimer, we analyze some important features of the $GW$ approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot $GW$ method and its…
In this work we calculate the mass spectrum and decay constants of ground and excited states of heavy-light $P$-wave mesons such as $1^{++}$ and $1^{+-}$, with quark composition, $c\overline{u}, c\overline{s}, b\overline{u}, b\overline{s}$,…
First principles calculations based on many-electron perturbation theory methods, such as the \textit{ab initio} GW and GW plus Bethe-Salpeter equation (GW-BSE) approach, are reliable ways to predict quasiparticle and optical properties of…
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…
Quantum chemistry and materials is one of the most promising applications of quantum computing. Yet much work is still to be done in matching industry-relevant problems in these areas with quantum algorithms that can solve them. Most…
In this paper, we propose a novel and powerful method to harness Bayesian optimization for Variational Quantum Eigensolvers (VQEs) -- a hybrid quantum-classical protocol used to approximate the ground state of a quantum Hamiltonian.…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
A formally exact Bethe-Salpeter-like equation for the linear-response function is introduced with a kernel which depends only on the one frequency of the applied field. This is in contrast with the standard Bethe-Salpeter equation (BSE)…
Weighted-sum energy efficiency (WSEE) is a key performance metric in heterogeneous networks, where the nodes may have different energy efficiency (EE) requirements. Nevertheless, WSEE maximization is a challenging problem due to its…
We develop a fast and scalable computational framework to solve large-scale and high-dimensional Bayesian optimal experimental design problems. In particular, we consider the problem of optimal observation sensor placement for Bayesian…
In open quantum systems hosting excitons, dissipation mechanisms critically shape the excitonic dynamics, band-structure and topological properties. A microscopic understanding of excitons in such non-Hermitian settings demands a…
In this paper, we present an efficient and spectrally accurate numerical method to compute elementary/collective excitations in two-component Bose-Einstein condensates (BEC), around their mean-field ground state, by solving the associated…
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…
In this paper, we apply the range-separated (RS) tensor format [6] for the construction of new regularization scheme for the Poisson-Boltzmann equation (PBE) describing the electrostatic potential in biomolecules. In our approach, we use…
Electrostatic interactions play crucial roles in biophysical processes such as protein folding and molecular recognition. Poisson-Boltzmann equation (PBE)-based models have emerged as widely used in modeling these important processes.…
The problem of finding the ground state energy of a Hamiltonian using a quantum computer is currently solved using either the quantum phase estimation (QPE) or variational quantum eigensolver (VQE) algorithms. For precision $\epsilon$, QPE…
Bayesian optimization (BO) is an attractive machine learning framework for performing sample-efficient global optimization of black-box functions. The optimization process is guided by an acquisition function that selects points to acquire…
The quasiparticle electronic structure and optical excitation of anatase TiO$_2$ is determined within the framework of many-body perturbation theory (MBPT) by combining the $G_0W_0$ method and the Bethe-Salpeter Equation (BSE). A modified…
Variational quantum eigensolver (VQE) is an efficient computational method promising chemical accuracy in electronic structure calculations on a universal-gate quantum computer. However, such a simple task as computing the electronic energy…
The precise determination of the excitation energies in condensed-phase molecular systems is important for understanding system-environment interactions as well as for the prerequisite input data of theoretical models used to study the…