相关论文: Exploitation of complex Abelian point groups in qu…

Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…

We describe how to incorporate symmetries of the Hamiltonian into auxiliary-field quantum Monte Carlo calculations (AFQMC). Focusing on the case of Abelian symmetries, we show that the computational cost of most steps of an AFQMC…

A point group is a set of spatial symmetry operations in molecular systems and is an indispensable tool for analyzing molecular orbitals and spectroscopy experiments in chemistry. Several quantum algorithms to exploit this symmetry have…

This paper describes a quantum algorithm for efficiently decomposing finite Abelian groups. Such a decomposition is needed in order to apply the Abelian hidden subgroup algorithm. Such a decomposition (assuming the Generalized Riemann…

Doping compounds can be considered a perturbation to the nuclear charges in a molecular Hamiltonian. Expansions of this perturbation in a Taylor series, i.e. quantum alchemy, has been used in literature to assess millions of derivative…

We demonstrate for the specific case of $C_{3v}$ how the direct-product decomposition scheme for the treatment of symmetry in coupled-cluster (CC) calculations can be extended to non-Abelian point groups. We show that for the two-electron…

We present a group theoretical study of the symmetry-broken unrestricted Hartree-Fock orbitals and electron densities in the case of a two-dimensional N-electron single quantum dot (with and without an external magnetic field). The breaking…

We consider Abelian extensions of global symmetries of the form $A \to G \to K$, with $A$ finite (and similar higher-group structures). For a quantum field theory $\mathcal{T}$ with symmetry $G$, we compare gauging $G$ directly with gauging…

We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…

Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…

Classifying symmetry groups which can be implemented in the scalar sector of a model with $N$ Higgs doublets is a difficult and an unsolved task for $N>2$. Here, we make the first step towards this goal by classifying the Abelian symmetry…

Efficiently calculating the low-lying eigenvalues of Hamiltonians, written as sums of Pauli operators, is a fundamental challenge in quantum computing. While various methods have been proposed to reduce the complexity of quantum circuits…

An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…

We show that the quantum Fourier transform on finite fields used to solve query problems is a special case of the usual quantum Fourier transform on finite abelian groups. We show that the control/target inversion property holds in general.…

We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repulsion integrals with the exploitation of Abelian point-group…

In many situations the energy levels for a quantum system whose Hamiltonian is invariant under a specific symmetry group are split when the Hamiltonian is replaced by a new one with lower symmetry. In non-rigid molecules quantum tunnelling…

Simulating molecules is believed to be one of the early-stage applications for quantum computers. Current state-of-the-art quantum computers are limited in size and coherence, therefore optimizing resources to execute quantum algorithms is…

We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-local qubit Hamiltonians with a small set of physically…

Quantum and q-deformed algebras find their application not only in mathematical physics and field theoretical context, but also in phenomenology of particle properties. We describe (i) the use of quantum algebras U_q(su_n) corresponding to…

We use the mathematical structure of group algebras and $H^{+}$-algebras for describing certain problems concerning the quantum dynamics of systems of angular momenta, including also the spin systems. The underlying groups are ${\rm SU}(2)$…