Related papers: $G^0W^0$ implementation based on the pseudopotenti…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
This paper introduces a noise-aware distributed Quantum Approximate Optimization Algorithm (QAOA) tailored for execution on near-term quantum hardware. Leveraging a distributed framework, we address the limitations of current Noisy…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
Although equivariant neural networks have become a cornerstone for learning electronic Hamiltonians, the intrinsic non-orthogonality of linear combinations of atomic orbitals (LCAO) basis sets poses a fundamental challenge. The…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the…
This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These…
We describe a finite-field approach to compute density response functions, which allows for efficient $G_0W_0$ and $G_0W_0\Gamma_0$ calculations beyond the random phase approximation. The method is easily applicable to density functional…
We present a formalism based on tracking the flow of parity quantum information to implement algorithms on devices with limited connectivity without qubit overhead, SWAP operations or shuttling. Instead, we leverage the fact that entangling…
Constrained combinatorial optimization with strict linear constraints underpins applications in drug discovery, power grids, logistics, and finance, yet remains computationally demanding for classical algorithms, especially at large scales.…
The Quantum Approximate Optimization Algorithm (QAOA) is a prominent quantum algorithm designed to find approximate solutions to combinatorial optimization problems, which are challenging for classical computers. In the current era, where…
Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong $\mathbf{q}$-dependence of the…
The Quantum Approximate Optimization Algorithm (QAOA) is a well-known hybrid quantum-classical algorithm for combinatorial optimization problems. Improving QAOA involves enhancing its approximation ratio while addressing practical…
This paper proposes a scheme for the envisioned sixth-generation (6G) ultra-massive Machine Type Communications(umMTC). In particular, wireless power transfer (WPT) assisted communication is deployed in non-orthogonal multiple access (NOMA)…
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
The stochastic gravitational wave background (SGWB) can be observed in the nanohertz band using a pulsar timing array (PTA). Here a computationally efficient state-space framework is developed for analysing SGWB data, in which the…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
Decoding Low-Density Parity-Check (LDPC) codes is a fundamental problem in coding theory, and Belief Propagation (BP) is one of the most popular methods for LDPC code decoding. However, BP may encounter convergence issues and suboptimal…