Related papers: Quantum Monte Carlo with very large multidetermina…
We compute the scalar determinants $\det(\Delta+M^{2})$ on the two-dimensional round disks of constant curvature $R=0$, $\mp 2$, for any finite boundary length $\ell$ and mass $M$, with Dirichlet boundary conditions, using the…
Neural network wave functions have shown promise as a way to achieve high accuracy on the many-body quantum problem. These wave functions most commonly use a determinant or sum of determinants to antisymmetrize many-body orbitals which are…
Quantum spin systems with strong geometric restrictions give rise to rich quantum phases such as valence bond solids and spin liquid states. However, the geometric restrictions often hamper the application of sophisticated numerical…
Cost estimates for simulations of full QCD with n_f=2 Wilson fermions by hybrid Monte Carlo are presented. The extrapolations are based on the average number of iterations of the iterative solver within the fermionic part of the HMC…
While first order perturbation theory is routinely used in quantum Monte Carlo (QMC) calculations, higher-order terms present significant numerical challenges. We present a new approach for computing perturbative corrections in projection…
Variational quantum Monte Carlo (QMC) is an ab-initio method for solving the electronic Schr\"odinger equation that is exact in principle, but limited by the flexibility of the available ansatzes in practice. The recently introduced deep…
We present a quantum Monte Carlo algorithm for the simulation of general quantum and classical many-body models within a single unifying framework. The algorithm builds on a power series expansion of the quantum partition function in its…
Inspired by recent progress in quantum algorithms for ordinary and partial differential equations, we study quantum algorithms for stochastic differential equations (SDEs). Firstly we provide a quantum algorithm that gives a quadratic…
In this work, we introduce three algorithmic improvements to reduce the cost and improve the scaling of orbital space variational Monte Carlo (VMC). First, we show that by appropriately screening the one- and two-electron integrals of the…
Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational…
The growing interest in using x-ray spectroscopy for refined materials characterization calls for accurate electronic-structure theory to interpret x-ray near-edge fine structure. In this work, we propose an efficient and unified framework…
A quantum algorithm for computing the determinant of a unitary matrix $U\in U(N)$ is given. The algorithm requires no preparation of eigenstates of $U$ and estimates the phase of the determinant to $t$ binary digits accuracy with…
Fermion sampling is to generate probability distribution of a many-body Slater-determinant wavefunction, which is termed "determinantal point process" in statistical analysis. For its inherently-embedded Pauli exclusion principle, its…
Motivated mainly by applications to partial differential equations with random coefficients, we introduce a new class of Monte Carlo estimators, called Toeplitz Monte Carlo (TMC) estimator for approximating the integral of a multivariate…
In the Euclidean-space formulation of integral equations for the structure of quantum chromodynamics (QCD) bound states, the quark propagators with complex-valued momentum are densely sampled. We therefore propose an accurate and efficient…
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential methods in particular suffer from large…
Optimization of unitary transformations in Variational Quantum Algorithms benefits highly from efficient evaluation of cost function gradients with respect to amplitudes of unitary generators. We propose several extensions of the…
We propose a bilinear sampling algorithm in Green's function Monte Carlo for expectation values of operators that do not commute with the Hamiltonian and for differences between eigenvalues of different Hamiltonians. The integral…
We present an advanced $\textit{ab initio}$ quantum Monte Carlo (QMC) calculation of the ground state of undoped CaCuO$_2$. We extend the traditional single-determinant Slater-Jastrow approach to include multi-determinant wave functions,…
The determinant of an $N \times N$ circulant matrix $M = {\rm CIRC}[x_0, x_1, ..., x_{N-1}$] can be expanded in the form det$ ~M= \sum C_{a_0 a_1 ...a_{N-1}} x_{a_0} x_{a_1}...x_{a_{N-1}}$. By using the generating function of a restricted,…