相关论文: Angular Momentum Projected Configuration Interacti…

Single-reference coupled-cluster theory is an accurate and affordable computational method for the nuclear many-body problem. For open-shell nuclei, the reference state typically breaks rotational invariance and angular momentum must be…

Many-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to…

This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…

A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in…

We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…

Control techniques like MPC can realize contact-rich manipulation which exploits dynamic information, maintaining friction limits and safety constraints. However, contact geometry and dynamics are required to be known. This information is…

We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…

To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…

The recently developed structure model that uses the generator coordinate method to perform configuration mixing of angular-momentum projected wave functions, generated by constrained self-consistent relativistic mean-field calculations for…

A recent direction in quantum computing for molecular electronic structure sees the use of quantum devices as configuration sampling machines integrated within high-performance computing (HPC) platforms. This appeals to the strengths of…

An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…

We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…

We present in this paper the general framework of a method which permits to restore the rotational and particle number symmetries of wave functions obtained in Skyrme HF+BCS calculations. This restoration is nothing but a projection of…

The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…

The concept of machine learning configuration interaction (MLCI) [J. Chem. Theory Comput. 2018, 14, 5739], where an artificial neural network (ANN) learns on the fly to select important configurations, is further developed so that accurate…

The Particle Number Projected Generator Coordinate Method is formulated for the pairing Hamiltonian in a detailed way in the projection after variation and the variation after projection methods. The dependence of the wave functions on the…

We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…

Projection of many-body states with good angular momentum from an initial state is usually accomplished by a three-dimensional integral. We show how projection can instead be done by solving a straightforward system of linear equations. We…

[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference…

We present a general approach for controlling robotic systems that make and break contact with their environments. Contact-implicit model predictive control (CI-MPC) generalizes linear MPC to contact-rich settings by utilizing a bi-level…