Related papers: A generalized and adaptable tensor-contraction-bas…
We present the algorithmic details of the dynamical cluster approximation (DCA) algorithm. The DCA is a fully-causal approach which systematically restores non-local correlations to the dynamical mean field approximation (DMFA). The DCA is…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…
Compressed sensing has become a widely accepted paradigm to construct high dimensional cluster expansion models used for statistical mechanical studies of atomic configuration in complex multicomponent crystalline materials. However, strict…
Tensor contraction operations in computational chemistry consume significant fractions of computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional tensors in describing…
Real-time coupled cluster (CC) methods have several advantages over their frequency-domain counterparts, namely, response and equation of motion CC theories. Broadband spectra, strong fields, and pulse manipulation allow for the simulation…
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…
Sparse tensor networks are commonly used to represent contractions over sparse tensors. Tensor contractions are higher-order analogs of matrix multiplication. Tensor networks arise commonly in many domains of scientific computing and data…
Using GPU-based HPC platforms efficiently for coupled cluster computations is a challenge due to heterogeneous hardware structures. The constant need to adapt software to these structures and the required man-hours makes a systematization…
A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the…
The study of Mayer's cluster expansion (CE) for the partition function demonstrates a possible way to resolve the problem of the CE non-physical behavior at condensed states of fluids. In particular, a general equation of state is derived…
Auto-Encoder based deep subspace clustering (DSC) is widely used in computer vision, motion segmentation and image processing. However, it suffers from the following three issues in the self-expressive matrix learning process: the first one…
The fusion rules and operator product expansion (OPE) serve as crucial tools in the study of operator algebras within conformal field theory (CFT). Building upon the vision of using entanglement to explore the connections between fusion…
The evaluation of Fock exchange is often the computationally most expensive part of hybrid functional density functional theory calculations in a systematically improvable, complete basis. In this work, we employ a Tucker tensor based…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
Modern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the relativistic Fock space coupled cluster…
The Theory of Functional Connections (TFC) is a functional interpolation framework founded upon the so-called constrained expression: a functional that expresses the family of all possible functions that satisfy some user-specified, linear…
We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical properties of bulk as well as…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…