Related papers: Towards Compact Wavefunctions from Quantum-Selecte…
Automated active space selection is arguably one of the most challenging and essential aspects of multiconfigurational methods. In this work we propose an effective quantum information-assisted complete active space optimization (QICAS)…
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…
Quantum computers based on superconducting circuits are experiencing a rapid development, aiming at outperforming classical computers in certain useful tasks in the near future. However, the currently available chip fabrication technologies…
Even the quantum simulation of simple molecules such as Fe$_2$S$_2$ requires more than 10$^6$ qubits. In order to assess such a multimillion scale of identical qubits and control lines, the silicon platform seems to be one of the most…
While quantum devices rely on interactions between constituent subsystems and with their environment to operate, native interactions alone often fail to deliver targeted performance. Coherent pulsed control provides the ability to tailor…
Quantum centric supercomputing (QCSC) framework, such as sample-based quantum diagonalization (SQD) holds immense promise toward achieving practical quantum utility to solve challenging problems. QCSC leverages quantum computers to perform…
This paper presents in detail our fast semistochastic heat-bath configuration interaction (SHCI) method for solving the many-body Schrodinger equation. We identify and eliminate computational bottlenecks in both the variational and…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
We propose doubly occupied configuration interaction-quantum selected configuration interaction (DOCI-QSCI), which samples from the seniority-zero space. While the use of this space effectively doubles the qubit budget, equaling the number…
We analyze the long time behavior of a quantum computer running a quantum error correction (QEC) code in the presence of a correlated environment. Starting from a Hamiltonian formulation of realistic noise models, and assuming that QEC is…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
Combinatorial optimization is a promising application for near-term quantum computers, however, identifying performant algorithms suited to noisy quantum hardware remains as an important goal to potentially realizing quantum computational…
In recent years Quantum Computing prominently entered in the field of Computational Chemistry, importing and transforming computational methods and ideas originally developed within other disciplines, such as Physics, Mathematics and…
Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that…
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…
Unwanted interaction between a quantum system and its fluctuating environment leads to decoherence and is the primary obstacle to establishing a scalable quantum information processing architecture. Strategies such as environmental and…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
We propose the concept of machine learning configuration interaction (MLCI) whereby an artificial neural network is trained on-the-fly to predict important new configurations in an iterative selected configuration interaction procedure. We…
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons)…