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A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
Fusion-based quantum computing is an attractive model for fault-tolerant computation based on photonics requiring only finite-sized entangled resource states followed by linear-optics operations and photon measurements. Large-scale…
In the rapidly evolving field of deep learning, specialized models have driven significant advancements in tasks such as computer vision and natural language processing. However, this specialization leads to a fragmented ecosystem where…
We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT),…
The increasing scale and nonlinearity of modern energy and power system problems pose significant challenges to classical numerical solvers. In parallel, advances in quantum and quantum-inspired hardware are expected to improve scalability…
DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely…
Computing accurate yet efficient approximations to the solutions of the electronic Schr\"odinger equation has been a paramount challenge of computational chemistry for decades. Quantum Monte Carlo methods are a promising avenue of…
In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This comprehensive…
This chapter discusses the development and implementation of algorithms based on Equation-Free/Dynamic Data Driven Applications Systems (EF/DDDAS) protocols for the computer-assisted study of the bifurcation structure of complex dynamical…
Quantum impurity solvers have a broad range of applications in theoretical studies of strongly correlated electron systems. Especially, they play a key role in dynamical mean-field theory calculations of correlated lattice models and…
Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport…
Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate…
Correlated phenomena occur in quantum materials because of the delicate interplay between internal degrees of freedom, leading to multiple symmetry-broken quantum phases. Resolving the structure of these phases is a key challenge, often…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
Finding a complete and yet minimal on-shell basis of operators of a given mass-dimension that are compatible with a specific set of transformation properties is the first step in any Effective Field Theory description. This step is the main…
Cluster Dynamical Mean-Field Theory (CDMFT) with an Exact Diagonalization (ED) impurity solver faces exponential scaling limitations from the Hilbert space dimension. We introduce Subbath CDMFT (SB-CDMFT), an alternative to the conventional…
We review a recent approach for the simulation of many-body interacting systems based on an efficient generalization of the Lanczos method for Quantum Monte Carlo simulations. This technique allows to perform systematic corrections to a…
The reliable provision of entangled qubits is an essential precondition in a variety of schemes for distributed quantum computing. This is challenged by multiple nuisances, such as errors during the transmission over quantum links, but also…
An overarching question in strongly correlated electron systems is how the landscape of quantum phases emerges from electron correlations. The method of extended dynamical mean field theory (EDMFT) has been developed for clean lattice…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…