相关论文: The Ground State Electronic Energy of Benzene

Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.}…

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…

Following the recent work of Eriksen et al. [arXiv:2008.02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core…

We present a perspective on what the future holds for full configuration interaction (FCI) theory, with an emphasis on conceptual rather than technical details. Upon revisiting the early history of FCI, a number of its key contemporary…

Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…

The ground state electronic energy of benzene is the focus of a recent blind test by Eriksen and co-workers [arXiv:2008.02678]. In this note, we report the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) results on the identical…

The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for…

Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…

This paper explores a system of interacting `soft core' bosons in the Gross-Pitaevskii mean-field approximation in a random Bernoulli potential. First, a condition for delocalization of the ground state wave function is proved which depends…

We introduce the no-core full configuration (NCFC) approach and present results for $^4$He, $^{12}$C and $^{14}$F with the realistic NN interaction, JISP16. We obtain ground state energies and their uncertainties through exponential…

In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…

We introduce the no-core full configuration (NCFC) approach and present results for $^4$He, $^{12}$C and $^{14}$F with the realistic NN interaction, JISP16. We obtain ground state energies and their uncertainties through exponential…

We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality using the selected configuration interaction method known as…

In this paper, we propose a new numerical method to compute the ground state solution of trapped interacting Bose-Einstein condensation (BEC) at zero or very low temperature by directly minimizing the energy functional via finite element…

We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…

A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the…

We examine the electronic ground state of acenes with different number of fused benzene rings (up to 40) by using first principles density functional theory. Their properties are compared with those of infinite polyacene. We find that the…

We are presenting here the new formulae for Bose-Einstein correlations (BEC) which contain effects of final state interactions (FSI) of both strong (in $s$-wave) and electromagnetic origin. We demonstrate the importance of FSI in BEC by…

We have performed a FCI-quality benchmark calculation for the tetramethyleneethane molecule in cc-pVTZ basis set employing a subset of CASPT2(6,6) natural orbitals for the FCIQMC calculation. The results are in an excellent agreement with…

zeta-function methods are used to study the properties of the non-relativistic interacting Bose gas at finite temperature and density. Results for the ground state energy and pressure are obtained at both zero and finite temperature. The…