Related papers: Efficient Electronic Structure Theory via Hierarch…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
The Coupled-Cluster theory is one of the most successful high precision methods used to solve the stationary Schr\"odinger equation. In this article, we address the mathematical foundation of this theory with focus on the advances made in…
We outline a generic, flexible, modular, yet efficient framework to the computation of energies and states for general nanoscopic systems with a focus on semiconductor quantum dots. The approach utilizes the configuration interaction…
Accurately describing strongly correlated electronic systems remains a central challenge in quantum chemistry, as electron-electron interactions give rise to complex many-body wavefunctions that are difficult to capture with conventional…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…
We analyze the problem of high-order polynomial approximation from a many-body physics perspective, and demonstrate the descriptive power of entanglement entropy in capturing model capacity and task complexity. Instantiated with a…
Open quantum systems provide a conceptually simple setting for the exploration of collective behavior stemming from the competition between quantum effects, many-body interactions, and dissipative processes. They may display dynamics…
The Unitary Correlation Operator Method (UCOM) provides a means for nuclear structure calculations starting from realistic NN potentials. The dominant short-range central and tensor correlations are described explicitly by a unitary…
In this work we present recent results on application of low-rank tensor decompositions to modelling of aggregation kinetics taking into account multi-particle collisions (for three and more particles). Such kinetics can be described by…
The discrete distribution clustering algorithm, namely D2-clustering, has demonstrated its usefulness in image classification and annotation where each object is represented by a bag of weighed vectors. The high computational complexity of…
Atomic nuclei can exhibit shape coexistence and multi-reference physics that enters in their ground states, and to accurately capture the ensuing correlations and entanglement is challenging. We address this problem by applying…
We consider the problem of jointly modeling and clustering populations of tensors by introducing a high-dimensional tensor mixture model with heterogeneous covariances. To effectively tackle the high dimensionality of tensor objects, we…
A general expansion scheme based on the concept of linked cluster expansion from the theory of classical spin systems is constructed for models of interacting electrons. It is shown that with a suitable variational formulation of mean-field…
The ongoing progress in (nuclear) many-body theory is accompanied by an ever-rising increase in complexity of the underlying formalisms used to solve the stationary Schr\"odinger equation. The associated working equations at play in…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Upcoming Large Scale Structure surveys aim to achieve an unprecedented level of precision in measuring galaxy clustering. However, accurately modeling these statistics may require theoretical templates that go beyond second-order…
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total…
This paper presents Orthogonal Subspace Clustering (OSC), an innovative method for high-dimensional data clustering. We first establish a theoretical theorem proving that high-dimensional data can be decomposed into orthogonal subspaces in…
High-performance numerical methods are essential not only for advancing quantum many-body physics but also for enabling integration with emerging quantum computing platforms. We present a scalable and general-purpose parallel algorithm for…