Related papers: Exact Diagonalization library for quantum electron…
In this paper a library for spin--angular integration in LS-coupling for many-electron atoms is presented. The software is an implementation of a methodology based on the second quantization in coupled tensorial form, the angular momentum…
One of the most promising applications of quantum computers is solving partial differential equations (PDEs). By using the Schrodingerisation technique - which converts non-conservative PDEs into Schrodinger equations - the problem can be…
Real-valued transforms such as the discrete cosine, sine, and Hartley transforms play a central role in classical computing, complementing the Fourier transform in applications from signal and image processing to data compression. However,…
We describe here a library aimed at automating the solution of partial differential equations using the finite element method. By employing novel techniques for automated code generation, the library combines a high level of expressiveness…
Quantum trajectory methods can be used for a wide range of open quantum systems to solve the master equation by unraveling the density operator evolution into individual stochastic trajectories in Hilbert space. This C++ class library…
We introduce an algebraic methodology for designing exactly-solvable Lie model Hamiltonians. The idea consists in looking at the algebra generated by bond operators. We illustrate how this method can be applied to solve numerous problems of…
In order to characterize and benchmark computational hardware, software, and algorithms, it is essential to have many problem instances on-hand. This is no less true for quantum computation, where a large collection of real-world problem…
I present libcommute, a C++11/14/17 template library that implements a domain-specific language for easy manipulating of polynomial operators used in the quantum many-body theory, as well as a software development toolkit for exact…
A one-dimensional model of electrons locally coupled to spin-1/2 degrees of freedom is studied by numerical techniques. The model is one in the class of $dynamic$ $Hubbard$ $models$ that describe the relaxation of an atomic orbital upon…
Exactly solvable Hamiltonians are useful in the study of quantum many-body systems using quantum computers. In the variational quantum eigensolver, a decomposition of the target Hamiltonian into exactly solvable fragments can be used for…
Many standard linear algebra problems can be solved on a quantum computer by using recently developed quantum linear algebra algorithms that make use of block encodings and quantum eigenvalue/singular value transformations. A block encoding…
Uncertainty quantification (UQ) is critical for assessing the reliability of machine learning interatomic potentials (MLIPs) in molecular dynamics (MD) simulations, identifying extrapolation regimes and enabling uncertainty-aware workflows…
The MFEM (Modular Finite Element Methods) library is a high-performance C++ library for finite element discretizations. MFEM supports numerous types of finite element methods and is the discretization engine powering many computational…
The Hubbard model has often been studied with exact diagonalization (ED). This impurity solver is fundamentally limited by the exponential scaling of the Fock space. To address this problem, we introduce Monte Carlo diagonalization. Using a…
We study a model of quantum computation based on the continuously-parameterized yet finite-dimensional Hilbert space of a spin system. We explore the computational powers of this model by analyzing a pilot problem we refer to as the close…
The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated…
This library (collection of subroutines) is presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. These quantities include the coefficients of fractional parentage,…
The Hubbard model, a cornerstone in the field of condensed matter physics, serves as a fundamental framework for investigating the behavior of strongly correlated electron systems. This paper presents a novel perspective on the model,…
Coupled cluster Green's function (GFCC) calculation has drawn much attention in the recent years for targeting the molecular and material electronic structure problems from a many body perspective in a systematically improvable way.…
Exactly-solvable Hamiltonians that can be diagonalized using relatively simple unitary transformations are of great use in quantum computing. They can be employed for decomposition of interacting Hamiltonians either in Trotter-Suzuki…