Related papers: PySEQM 2.0: Accelerated Semiempirical Excited Stat…
We present a new subspace iteration method for computing low-lying eigenpairs (excited states) of high-dimensional quantum many-body Hamiltonians with nearest neighbor interactions on two-dimensional lattices. The method is based on a new…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
We develop a novel multi-configurational Symmetrized Projector Quantum Monte Carlo (MSPQMC) method to calculate excited state properties of Hubbard models. We compare the MSPQMC results for finite Hubbard chains with exact results (where…
A prerequisite to the successful development of quantum computers and simulators is precise understanding of physical processes occurring therein, which can be achieved by measuring the quantum states they produce. However, the resources…
The prediction of electronic structure for strongly correlated molecules represents a promising application for near-term quantum computers. Significant attention has been paid to ground state wavefunctions, but excited states of molecules…
We present a fully digital approach for simulating single-mode squeezed states on a superconducting quantum processor using an enhanced bosonic encoding strategy. By mapping up to 2^{n} photonic Fock states onto n qubits, our framework…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
In this work, we study the pairing Hamiltonian with four particles at finite temperatures on a quantum simulator and a superconducting quantum computer. The excited states are obtained by the variational quantum deflation (VQD). The…
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
The accuracy of phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be systematically improved with better trial states. Using multi-Slater determinant trial states, ph-AFQMC has the potential to faithfully treat strongly…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Quantum Amplitude Estimation (QAE) can achieve a quadratic speed-up for applications classically solved by Monte Carlo simulation. A key requirement to realize this advantage is efficient state preparation. If state preparation is too…
By leveraging the Variational Quantum Eigensolver (VQE), the ``quantum equation of motion" (qEOM) method established itself as a promising tool for quantum chemistry on near term quantum computers, and has been used extensively to estimate…
Coupled cluster with singles, doubles and perturbative triples (CCSD(T)) often provides ground state correlation energies within "chemical accuracy," but suffers from high computational cost and steep scaling with system size. We present a…
In this work we propose a chemically-informed data-driven approach to benchmark the approximate density-functional tight-binding (DFTB) excited state (ES) methods that are currently available within the DFTB+ suite. By taking advantage of…
In this paper, we present GATSPI, a novel GPU accelerated logic gate simulator that enables ultra-fast power estimation for industry sized ASIC designs with millions of gates. GATSPI is written in PyTorch with custom CUDA kernels for ease…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
In a recent paper [JCTC, 2020, 16, 6098], we introduced a new approach for accurately approximating full CI ground states in large electronic active-spaces, called Tensor Product Selected CI (TPSCI). In TPSCI, a large orbital active space…
Effective Hamiltonian calculations for large quantum systems can be both analytically intractable and numerically expensive using standard techniques. In this manuscript, we present numerical techniques inspired by Nonperturbative…
We introduce a GPU-accelerated implementation of time-dependent density functional theory with the minimal auxiliary basis approach (TDDFT-risp) in GPU4PySCF, together with large system demonstrations carried out using the Tamm--Dancoff…