Related papers: Further Development of iCIPT2 for Strongly Correla…
We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in previous work [Babbush et al., New…
The dual exponential coupled cluster (CC) theory proposed by Tribedi et al.[J. Chem. Theory Comput. 2020, 16, 10, 6317-6328] performs significantly better than the coupled cluster theory with singles and doubles excitations (CCSD) due to…
We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
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…
In this paper, we have studied electron correlation and Gaunt interaction effects in ionization potentials (IPs) and hyperfine constants A of 2p$^2P_{1/2}$ and 2p$^2P_{3/2}$ states along with the fine structure splitting (FSS) between them…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
In a recent work of Wu, Wang, Sun and Liu, a second-order explicit symplectic integrator was proposed for the integrable Kerr spacetime geometry. It is still suited for simulating the nonintegrable dynamics of charged particles moving…
We present a family of modified Hermite integrators of arbitrary order possessing superior behaviour for the integration of Keplerian and near-Keplerian orbits. After recounting the derivation of Hermite N-body integrators of arbitrary…
Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…
A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT…
Shortening quantum circuits is crucial to reducing the destructive effect of environmental decoherence and enabling useful algorithms. Here, we demonstrate an improvement in such compilation tasks via a combination of using hybrid…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Ising machines, hardware accelerators for combinatorial optimization and probabilistic sampling problems, have gained significant interest recently. A key element is stochasticity, which enables a wide exploration of configurations, thereby…
This paper presents a novel method for the reconstruction of interaction vertices in particle collision data. The algorithm is an agglomerative clustering technique designed for high-luminosity environments in current and future…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…