相关论文: Strongly Contracted N-Electron Valence State Pertu…

Recently it has been shown that the non-local correlations needed for measurement based quantum computation (MBQC) can be revealed in the ground state of the Affleck-Kennedy-Lieb-Tasaki (AKLT) model involving nearest neighbor spin-3/2…

We have examined cobalt based valence tautomer molecules such as Co(SQ)$_2$(phen) using density functional theory (DFT) and variational configuration interaction (VCI) approaches based upon a model Hamiltonian. Our DFT results extend…

We discuss a few, apparently different (but actually, tightly related) problems: 1. The relation between QCD and valence quark model, 2. The evaluation of the nonlocal condensate $ \la \bar{q}(x)q(0)\ra $, its relation to heavy-light…

The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…

Simulating strongly correlated fermionic systems remains a fundamental challenge in quantum physics, largely due to the sign problem in quantum Monte Carlo (QMC) methods. We present a neural network-based variational Monte Carlo (NN-VMC)…

The computation of interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, use of the standard supermolecular method…

We present the reaction-coordinate polaron-transform (RCPT) framework for generating effective Hamiltonian models to treat nonequilibrium open quantum systems at strong coupling with their surroundings. Our approach, which is based on two…

Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…

The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…

Accurate ground-state calculations on noisy quantum computers are fundamentally limited by restricted ansatz expressivity and unavoidable hardware errors. We introduce a hybrid-quantum classical framework that simultaneously addresses these…

In this paper we treat a cavity QED quantum computation. Namely, we consider a model of quantum computation based on n atoms of laser-cooled and trapped linearly in a cavity and realize it as the n atoms Tavis-Cummings Hamiltonian…

We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…

We present the formulation and implementation of an analytical gradient algorithm for extended multiconfiguration quasidegenerate perturbation theory (XMCQDPT2) with the resolvent-fitting approximation by Granovsky. This algorithm is…

This paper presents a new deep learning-based framework for robust nonlinear estimation and control using the concept of a Neural Contraction Metric (NCM). The NCM uses a deep long short-term memory recurrent neural network for a global…

Configuration interaction (CI) calculations in atoms with two valence electrons, carried out in the V(N-2) Hartree-Fock potential of the core, are corrected for core-valence interactions using many-body perturbation theory (MBPT). Two…

Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…

Gauge theories are the most successful theories for describing nature at its fundamental level, but obtaining analytical or numerical solutions often remains a challenge. We propose an experimental quantum simulation scheme to study ground…

The use of ultra-short laser pulses to pump and probe materials activates a wealth of processes which involve the coherent and non coherent dynamics of interacting electrons out of equilibrium. Non equilibrium (NEQ) many body perturbation…

Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…

Due to their compatibility to existing telecom technology, continuous variable (CV) weak coherent state protocols are promising candidates for a broad deployment of quantum key distribution (QKD) technology. We demonstrate how an existing…