Related papers: A parallel algorithm for Hamiltonian matrix constr…
Hamiltonian Monte Carlo (HMC) and related algorithms have become routinely used in Bayesian computation. In this article, we present a simple and provably accurate method to improve the efficiency of HMC and related algorithms with…
We propose a polynomial-time algorithm for simulation of the class of pairing Hamiltonians, e.g., the BCS Hamiltonian, on an NMR quantum computer. The algorithm adiabatically finds the low-lying spectrum in the vicinity of the gap between…
The dynamics of a quantum system can be simulated using a quantum computer by breaking down the unitary into a quantum circuit of one and two qubit gates. The most established methods are the Trotter-Suzuki decompositions, for which…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Solving partial differential equations for extremely large-scale systems within a feasible computation time serves in accelerating engineering developments. Quantum computing algorithms, particularly the Hamiltonian simulations, present a…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
High-energy physics data analysis relies heavily on the comparison between experimental and simulated data as stressed lately by the Higgs search at LHC and the recent identification of a Higgs-like new boson. The first link in the full…
The hydroxyl radical, OH, is an important component of many natural and technological plasmas but there is little available information on processes involving its collisions with low-energy electrons. Low-energy electron collisions with OH…
The matrix element method utilizes ab initio calculations of probability densities as powerful discriminants for processes of interest in experimental particle physics. The method has already been used successfully at previous and current…
We discuss a method called quasi-sparse eigenvector diagonalization which finds the most important basis vectors of the low energy eigenstates of a quantum Hamiltonian. It can operate using any basis, either orthogonal or non-orthogonal,…
Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure…
Quantum computing architectures require an accurate and efficient description in terms of many-electron states. Recent implementations include quantum dot arrays, where the ground state of a multi q-bit system can be altered by voltages…
Along the years, supersymmetric quantum mechanics (SUSY QM) has been used for studying solvable quantum potentials. It is the simplest method to build Hamiltonians with prescribed spectra in the spectral design. The key is to pair two…
Electron collisions, described by stochastic differential equations (SDEs), were simulated using a second-order weak convergence algorithm. Using stochastic analysis, we constructed an SDE for energetic electrons in Lorentz plasma to…
The quantum circuit model is the de-facto way of designing quantum algorithms. Yet any level of abstraction away from the underlying hardware incurs overhead. In the era of near-term, noisy, intermediate-scale quantum (NISQ) hardware with…
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate…
Hierarchical matrices approximate a given matrix by a decomposition into low-rank submatrices that can be handled efficiently in factorized form. $\mathcal{H}^2$-matrices refine this representation following the ideas of fast multipole…
The Lattice Boltzmann method (LBM) is a well-established mesoscopic approach for simulating fluid dynamics by evolving particle distribution functions on discrete lattices. While the LBM is highly parallelizable on classical hardware, its…