Related papers: Open source FCI code for quantum dots and effectiv…
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory.…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
Quantum computers offer promising approaches to various fields. To use current noisy quantum computers, developers need to examine the compilation of a logical circuit, the status of available hardware, and noises in results. As those tasks…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-exact electronic structure theory. Besides providing a…
The influence of strong electron-electron interactions and Wigner-molecule (WM) formation on the spectra of $2e$ singlet-triplet double-dot Si qubits is presented based on a full configuration interaction (FCI) approach that incorporates…
Fluid-structure interaction (FSI) simulation of biological systems presents significant computational challenges, particularly for applications involving large structural deformations and contact mechanics, such as heart valve dynamics.…
Many-Fermion Dynamics-nuclear, or MFDn, is a configuration interaction (CI) code for nuclear structure calculations. It is a platform-independent Fortran 90 code using a hybrid MPI+X programming model. For CPU platforms the application has…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
We present an approach that uses the doubly occupied configuration interaction (DOCI) wave function as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). DOCI is a seniority-zero method focused on electron…
Open source software is becoming crucial in the design and testing of quantum algorithms. Many of the tools are backed by major commercial vendors with the goal to make it easier to develop quantum software: this mirrors how well-funded…
We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…
Using a fermionic renormalization group approach we analyse a model where the electrons diffusing on a quantum dot interact via Fermi-liquid interactions. Describing the single-particle states by Random Matrix Theory, we find that…
We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for Ne, H$_2$O, and N$_2$. The initiator…
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the determinants of the FCI space. Here, we introduce both a…
In this paper we introduce an open-source software package written in C++ for efficiently finding solutions to quadratic programming problems with linear complementarity constraints. These problems arise in a wide range of applications in…
Foreign Function Interfaces (FFIs) are essential for enabling interoperability between programming languages, yet existing FFI solutions are ill-suited for the dynamic, interactive workflows prevalent in modern notebook environments such as…
Over the past few decades, there has been a rapid improvement in computational power as well as techniques to simulate the real world phenomenon which has enabled us to understand the physics and develop new systems which outperform the…
We show that systematic full configuration-interaction (FCI) calculations enable prediction of the energy spectra and the intrinsic spatial and spin structures of the many-body wave functions as a function of the detuning parameter for the…