相关论文: Many-Body Expanded Full Configuration Interaction.…

The Method of Increments (MoI) has been employed using a multireference approach to calculate the dissociation curve of beryllium ring-shaped clusters Be$_n$ of different sizes. Benchmarks obtained through different single and…

Excitons in the weakly interacting regime can be well-described by many-body perturbation theories such as the Bethe-Salpeter equation formalism. However, for materials such as transition metal dichalcogenides moir\'e heterostructures under…

Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…

The method of Monte Carlo configuration interaction (MCCI) [1,2] is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the…

Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…

When we plan to use money as an incentive to change the behavior of a person (such as making riders to deliver more orders or making consumers to buy more items), the common approach of this problem is to adopt a two-stage framework in…

Multi-fidelity simulation is a widely used strategy to reduce the computational cost of many-query numerical simulation tasks such as uncertainty quantification, design space exploration, and design optimization. The reduced basis approach…

Focused electron beam induced deposition (FEBID) is a powerful technique for 3D-printing of complex nanodevices. However, for resolutions below 10 nm, it struggles to control size, morphology and composition of the structures, due to a lack…

Bosonization provides a powerful analytical framework to deal with one-dimensional strongly interacting fermion systems, which makes it a cornerstone in quantum many-body theory. Yet, this success comes at the expense of using effective…

The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…

We present an approach to combining selected configuration interaction (SCI) and initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the current i-FCIQMC scheme, the space of initiators is chosen dynamically by a…

The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…

A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…

We present a symbolic algorithm for treating perturbative expansions of Hamiltonians with general two-body interactions. The method, formally equivalent to determinant Monte Carlo methods, merges well-known analytics with the recently…

In a recent paper, we proposed the adaptive shift method for correcting the undersampling bias of the initiator-FCIQMC. The method allows faster convergence with the number of walkers to the FCI limit than the normal initiator method,…

We find a mapping between the attractive Fermi-Hubbard model and the repulsive Bose-Hubbard model at finite temperature and at imaginary chemical potential $\mu =i\theta$. We show, by using a large $N$-expansion, that the partition…

The two-fermion two-point correlation function in the pairing channel is discussed in the equation of motion framework. Starting from the bare two-fermion interaction, we derive the equation of motion for the two-fermion pair propagator in…

A many-body expansion for the computation of the charge form factor in the center-of-mass system is proposed. For convergence testing purposes, we apply our formalism to the case of the harmonic oscillator shell model, where an exact…

Simulating long-range interactions remains a significant challenge for molecular machine learning potentials due to the need to accurately capture interactions over large spatial regions. In this work, we introduce FieldMACE, an extension…

We present an analysis of multifragmentation events observed in central Xe+Sn reactions at Fermi energies. Performing a comparison between the predictions of the Stochastic Mean Field (SMF) transport model and experimental data, we…