Related papers: Precise Quantum Chemistry calculations with few Sl…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
Solving non-Hermitian quantum many-body systems on a quantum computer by minimizing the variational energy is challenging as the energy can be complex. Here, based on energy variance, we propose a variational method for solving the…
Evaluating the entanglement spectrum is essential for characterizing exotic quantum phases such as quantum criticality and topological order. However, for large quantum many-body systems, this task is hindered by the exponential measurement…
The variational quantum eigensolver (VQE) is a promising method for simulating molecular systems on near-term quantum computers. This approach employs energy estimation; however, other relevant molecular properties can be extracted from the…
Precise variational solutions are given for problems involving diverse fermionic and bosonic $N=2-7$-body systems. The trial wave functions are chosen to be combinations of correlated Gaussians, which are constructed from products of the…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…
We introduce a variational quantum solver for combinatorial optimizations over $m=\mathcal{O}(n^k)$ binary variables using only $n$ qubits, with tunable $k>1$. The number of parameters and circuit depth display mild linear and sublinear…
Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date, experimental demonstrations of algorithms such as…
We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This…
An algorithm is proposed to optimize quantum Monte Carlo (QMC) wave functions based on New ton's method and analytical computation of the first and second derivatives of the variati onal energy. This direct application of the variational…
Variational quantum eigensolver(VQE) typically minimizes energy with hybrid quantum-classical optimization, which aims to find the ground state. Here, we propose a VQE by minimizing energy variance, which is called as variance-VQE(VVQE).…
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in quantum chemical transcorrelated (TC) approaches, which…
Quantum algorithms based on classical processing of individual samples have recently emerged as the most effective and robust methods to approximate ground-state wave functions of many-body quantum systems on pre-fault-tolerant and…
The low-energy spectrum and scattering of two-nucleon systems are studied with lattice quantum chromodynamics using a variational approach. A wide range of interpolating operators are used: dibaryon operators built from products of…
By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is…
We describe a quantum algorithm for preparing states that encode solutions of non-homogeneous linear partial differential equations. The algorithm is a continuous-variable version of matrix inversion: it efficiently inverts differential…
We present an efficient low-rank updating algorithm for updating the trial wavefunctions used in Quantum Monte Carlo (QMC) simulations. The algorithm is based on low-rank updating of the Slater determinants. In particular, the computational…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…