相关论文: Sum-of-products form of the molecular electronic H…

We consider Hamiltonian PDEs that can be split into a linear unbounded operator and a regular non linear part. We consider abstract splitting methods associated with this decomposition where no discretization in space is made. We prove a…

We consider quantum Hamiltonians of the form $H = H_0 - U \sum_j \cos(C_j)$ where $H_0$ is a quadratic function of position and momentum variables $\{x_1, p_1, x_2, p_2,...\}$ and the $C_j$'s are linear in these variables. We allow $H_0$…

Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…

We extend previous work concerning rest-frame partial-wave mixing in Hamiltonian effective field theory to both elongated and moving systems, where two particles are in a periodic elongated cube or have nonzero total momentum, respectively.…

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…

For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such kind of problems, we develop a general solution…

We introduce a novel numerical method to integrate partial differential equations representing the Hamiltonian dynamics of field theories. It is a multi-symplectic integrator that locally conserves the stress-energy tensor with an excellent…

In this article, we discuss how a kind of hybrid computation, which employs symbolic, numeric, classic, and quantum algorithms, allows us to conduct Hartree-Fock electronic structure computation of molecules. In the proposed algorithm, we…

We develop a multi-reference perturbation theory for electronic structure calculations based on symmetries of the Hamiltonian. The reference Hamiltonian in the symmetry-based perturbation theory (SBPT) is chosen such that it possesses more…

An effective electronic Hamiltonian for transition metal oxide compounds is presented. For Mn-oxides, the Hamiltonian contains spin-2 ``spins'' and spin-3/2 ``holes'' as degrees of freedom. The model is constructed from the Kondo-lattice…

Quantum phase estimation combined with Hamiltonian simulation is the most promising algorithmic framework to computing ground state energies on quantum computers. Its main computational overhead derives from the Hamiltonian simulation…

We extend QCD sum rule analysis to moderate energy fixed angle Compton scattering. In this kinematic region there is a strong similarity to the sum rule treatment of electromagnetic form factors, although the four-point amplitude requires a…

A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…

We rewrite various lattice Hamiltonian in condensed matter physics in terms of U(2/2) operators that we introduce. In this representation the symmetry structure of the models becomes clear. Especially, the Heisenberg, the supersymmetric t-J…

We describe a simple method for simulating time-independent Hamiltonian $H$ that could be decomposed as $H = \sum_{i=1}^m H_i$ where each $H_i$ can be efficiently simulated. Approaches relying on product formula generally work by splitting…

The development on relativistic nuclear many-body theories is reviewed. The second order self-energies of hadrons are calculated from $\hat{S}_2$ matrix, and then an effective method to solve nuclear many-body problems, sum rules on quantum…

We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…

We introduce an algorithm that is simultaneously memory-efficient and low-scaling for applying ab initio molecular Hamiltonians to matrix-product states (MPS) via the tensor-hypercontraction (THC) format. These gains carry over to Krylov…

The relativistic Hartree-Fock and electron correlation methods without the negative-energy orbital problem are examined on the basis of the quantum electrodynamics (QED) Hamiltonian. First, several QED Hamiltonians previously proposed are…

We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…