相关论文: Efficient multireference perturbation theory witho…

Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochastic approaches to evaluate high-order electron correlation…

Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…

Multireference systems are usually challenging to investigate using ab initio methods as they require an accurate description of static electron correlation. The urgency of developing similar approaches is even more pressing when molecules…

Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…

An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…

Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…

In this letter, we present a novel low-complexity adaptive beamforming technique using a stochastic gradient algorithm to avoid matrix inversions. The proposed method exploits algorithms based on the maximum entropy power spectrum (MEPS) to…

In this article we report a stochastic evaluation of the recently proposed LCC multireference perturbation theory [Sharma S., and Alavi A., J. Chem. Phys. 143, 102815, (2015)]. In this method both the zeroth order and first order…

The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…

This study examines several techniques to improve the efficiency of the linearized multireference driven similarity renormalization group truncated to one- and two-body operators [MR-LDSRG(2)]. We propose a sequential MR-LDSRG(2)…

We introduce a hybrid many-body approach that combines the flexibility of the No-Core Shell Model (NCSM) with the efficiency of Multi-Configurational Perturbation Theory (MCPT) to compute ground- and excited-state energies in arbitrary…

We report on our first experiences with a mixed action setup with overlap valence quarks and non-perturbatively O(a) improved Wilson sea quarks. For the latter we employ CLS Nf=2 configurations with light sea quark masses at small lattice…

The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorsky-Mokhorst expansion using individual Slater determinants as perturbers. Thanks to this choice of perturbers, an…

Here we present a many-body theory based on a solution of the $N$-representability problem in which the ground-state two-particle reduced density matrix (2-RDM) is determined directly without the many-particle wave function. We derive an…

We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate…

The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the electrons. Within the NEO framework, excited…

A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

Neutron-deuteron scattering in the context of ``pion-less'' Effective Field Theory at very low energies is investigated to next-to-next-to-leading order. Convergence is improved by fitting the two-nucleon contact interactions to the tail of…

Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…