Related papers: Efficient Electronic Structure Theory via Hierarch…

With the aggressive scaling of VLSI technology, the explosion of layout patterns creates a critical bottleneck for DFM applications like OPC. Pattern clustering is essential to reduce data complexity, yet existing methods struggle with…

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…

The rapid growth in computing demands, particularly driven by artificial intelligence applications, has begun to exceed the capabilities of traditional electronic hardware. Optical computing offers a promising alternative due to its…

We introduce a novel tensor network structure augmenting the well-established Tree Tensor Network representation of a quantum many-body wave function. The new structure satisfies the area law in high dimensions remaining efficiently…

Colloidal particles self assemble into a wide range of structures under external AC electric fields due to induced dipolar interactions [Yethiraj and Van Blaaderen Nature 421 513 (2003)]. As a result of these dipolar interactions, at low…

Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at…

Quantum many-body control is among most challenging problems in quantum science, due to computational complexity of related underlying problems. We propose an efficient approach for solving a class of control problems for many-body quantum…

Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…

It is shown how to adapt the non-perturbative coupled cluster method of many-body theory so that it may be successfully applied to Hamiltonian lattice $SU(N)$ gauge theories. The procedure involves first writing the wavefunctions for the…

Classical multi-scale methods involving two spatial scales face significant challenges when simulating heterogeneous structures with complicated three-scale spatial configurations. This study proposes an innovative higher-order three-scale…

Area laws describe how entanglement entropy scales and thus provide important necessary conditions for efficient quantum many-body simulation, but they do not, by themselves, yield a direct measure of computational complexity. Here we…

We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…

Many learning tasks, including learning potential energy surfaces from ab initio calculations, involve global spatial symmetries and permutational symmetry between atoms or general particles. Equivariant graph neural networks are a standard…

We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials,…

The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…

Accurately describing properties of challenging problems in physical sciences often requires complex mathematical models that are unmanageable to tackle head-on. Therefore, developing reduced dimensionality representations that encapsulate…

We present a non-perturbative framework for deriving effective Hamiltonians that describe low-energy excitations in quantum many-body systems. The method combines block diagonalization based on the Cederbaum--Schirmer--Meyer transformation…

We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…

An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…

Due to the presence of strong correlations, theoretical or experimental investigations of quantum many-body systems belong to the most challenging tasks in modern physics. Stimulated by tensor networks, we propose a scheme of constructing…