Related papers: Determining Molecular Ground State with Quantum Im…
Estimating molecular ground-state energies is a central application of quantum computing, requiring both the preparation of accurate quantum states and efficient energy readout. Understanding the effect of hardware noise on these…
There is increasing interest in quantum algorithms that are based on the imaginary-time evolution (ITE), a successful classical numerical approach to obtain ground states. However, most of the proposals so far require heavy post-processing…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
In this study, we propose a quantum-classical hybrid scheme for performing orbital-free density functional theory (OFDFT) using probabilistic imaginary-time evolution (PITE), designed for the era of fault-tolerant quantum computers (FTQC),…
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…
The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
Drawing on experimental data for baryon resonances, Hamiltonian effective field theory (HEFT) is used to predict the positions of the finite-volume energy levels to be observed in lattice QCD simulations of the lowest-lying $J^P=1/2^-$…
As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of…
Some general features of the spectrum of the Hartree-Fock-Bogoliubov equations are examined. Special attention is paid to the asymptotic behavior of the single quasiparticle wave functions (s.qp.w.fs.), matter density distribution and…
Quantum imaginary time evolution (QITE) is one of the promising candidates for finding eigenvalues and eigenstates of a Hamiltonian. However, the original QITE proposal [Nat. Phys. 16, 205-210 (2020)], which approximates the imaginary time…
The negative hydrogen ion is the first three body quantum problem whose ground state energy is calculated using the `Chandrasekhar Wavefunction' that accounts for the electron-electron correlation. Solving multi-body systems is a daunting…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
State of the art computing opens now a new window to the integer quantum Hall effect (IQHE) regime, which enforces a major revision of the common knowledge accumulated so far. In our record-breaking application of the Hartree-Fock method we…
We develop a resource efficient step-merged quantum imaginary time evolution approach (smQITE) to solve for the ground state of a Hamiltonian on quantum computers. This heuristic method features a fixed shallow quantum circuit depth along…
Quantum phase estimation (QPE) plays a pivotal role in many quantum algorithms, offering provable speedups in applications such as Shor's factoring algorithm. While fault-tolerant quantum algorithms for combinatorial and Hamiltonian…
We perform two types of {\it ab initio} perturbation calculations of effective interactions in the Hartree--Fock (HF) basis instead of the harmonic-oscillator basis: one is called the Brillouin--Wigner (BW) perturbation and another is…
The time-dependent Hartree-Fock (TDHF) method is an approach to simulate the mean field dynamics of electrons within the assumption that the electrons move independently in their self-consistent average field and within the space of single…
We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions -- divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level -- are in…