Related papers: $G^0W^0$ implementation based on the pseudopotenti…
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We…
The quantum approximate optimisation ansatz (QAOA) is one of the flagship algorithms used to tackle combinatorial optimisation on graphs problems using a quantum computer, and is considered a strong candidate for early fault-tolerant…
We present a novel approach to accelerate the Goemans-Williamson (GW) randomized rounding procedure for quadratic unconstrained binary optimization (QUBO) problems. Instead of solving the conventional semi-definite programming (SDP)…
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…
The Quantum Approximate Optimization Algorithm (QAOA) requires considered optimization problems to be translated into a compatible format. A popular transformation step in this pipeline involves the quadratization of higher-order binary…
Recent advances in quantum computing and the increasing availability of quantum hardware have substantially enhanced the practical relevance of quantum approaches to discrete optimization. Among these, the Quadratic Unconstrained Binary…
We introduce a novel quantum optimization paradigm: the Fixed-Parameter-Count Quantum Approximate Optimization Algorithm (FPC-QAOA). It is a scalable variational framework that maintains a constant number of trainable parameters regardless…
A first-principles computational study is presented of various phases of LiAlO$_2$.The $\beta$ and $\gamma$ tetrahedral phases are found to be very close in energy with the $\gamma$ phase having the lowest energy. The octahedral $\alpha$…
The copious scientific literature produced after the detection of GW170817 electromagnetic counterpart demonstrated the importance of a prompt and accurate localization of the gravitational wave within the co-moving volume. In this letter,…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
Despite a large corpus of recent work on scaling up Gaussian processes, a stubborn trade-off between computational speed, prediction and uncertainty quantification accuracy, and customizability persists. This is because the vast majority of…
The GW method is a many-body electronic structure technique capable of generating accurate quasiparticle properties for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to…
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients of sDFT are the nonadditive kinetic energy and…
We develop an open-source python workflow package, $py$GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Global Optimization with First-principles Energy Expressions (GOFEE) is an efficient method for identifying low energy structures in computationally expensive energy landscapes such as the ones described by density functional theory (DFT),…
An efficient O($N$) divide-conquer (DC) method based on localized natural orbitals (LNOs) is presented for large-scale density functional theories (DFT) calculations of gapped and metallic systems. The LNOs are non-iteratively calculated by…
We present an introduction to some of the state of the art in reduced order and surrogate modeling in gravitational wave (GW) science. Approaches that we cover include Principal Component Analysis, Proper Orthogonal Decomposition, the…
Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW^0-method for the dynamical self-energy is…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…