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The exact solution of the Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem for the field of atomic and molecular physics since inception. Recently, breakthroughs have been made in the…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…
We present a hybrid classical/quantum algorithm for efficiently solving the eigenvalue problem of many-particle Hamiltonians on quantum computers with limited resources by splitting the workload between classical and quantum processors.…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
We present a new approach to simulating Hamiltonian dynamics based on implementing linear combinations of unitary operations rather than products of unitary operations. The resulting algorithm has superior performance to existing simulation…
We propose a novel quantum Monte Carlo method in configuration space, which stochastically samples the contribution from a large secondary space to the effective Hamiltonian in the energy dependent partitioning of L\"owdin. The method…
To overcome the limitations of existing algorithms for solving self-bound quantum many-body problems -- such as those encountered in nuclear and particle physics -- that access only a restricted subset of energy levels and provide limited…
In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the context of the ab initio non-Born-Oppenheimer Nuclear-electronic orbital (NEO) methodology are…
We introduce novel algorithms for the quantum simulation of molecular systems which are asymptotically more efficient than those based on the Trotter-Suzuki decomposition. We present the first application of a recently developed technique…
A novel symplectic integrator for Hamiltonian equations on $S_2^n \times T^{\ast} \RR^m$ is developed and studied. Partitioned Runge--Kutta methods for Hamiltonian systems on products of Hamiltionian manifolds are studied, specifically,…
We adapt the compression algorithm of Weinstein, Auerbach, and Chandra from eigenvectors of spin lattice Hamiltonians to eigenvectors of light-front field-theoretic Hamiltonians. The latter are approximated by the standard discrete…
We present a canonical mapping transforming physical boson operators into quadratic products of cluster composite bosons that preserves matrix elements of operators when a physical constraint is enforced. We map the 2D lattice Bose-Hubbard…
We analyze the spin-orbit terms in multi-subband quasi-two-dimensional electron systems, and how they descend from the bulk Hamiltonian of the conduction band. Measurements of spin-orbit terms in one subband alone are shown to give…
The spectrum of excited states observed in the finite volume of lattice QCD is governed by the discrete symmetries of the cubic group. This finite group permits the mixing of orbital angular momentum quanta in the finite volume. As…
Hamiltonian systems are known to conserve the Hamiltonian function, which describes the energy evolution over time. Obtaining a numerical spatio-temporal scheme that accurately preserves the discretized Hamiltonian function is often a…
Many areas of chemistry are devoted to the challenge of understanding, predicting, and controlling the behavior of strongly localized electrons. Examples include molecular magnetism and luminescence, color centers in crystals,…
We demonstrate a method that merges the quantum filter diagonalization (QFD) approach for hybrid quantum/classical solution of the time-independent electronic Schr\"odinger equation with a low-rank double factorization (DF) approach for the…