相关论文: Relativistic semistochastic heat-bath configuratio…
This paper presents in detail our fast semistochastic heat-bath configuration interaction (SHCI) method for solving the many-body Schrodinger equation. We identify and eliminate computational bottlenecks in both the variational and…
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory method capable of giving essentially exact energies for…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
Vibrational heat-bath configuration interaction (VHCI) -- a selected configuration interaction technique for vibrational structure theory -- has recently been developed in two independent works [J. Chem. Phys. 154, 074104 (2021); Mol. Phys.…
The semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configuration interaction (FCI) levels of accuracy for many systems…
We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This Heat-bath Configuration Interaction (HCI) algorithm…
We introduce vibrational heat-bath configuration interaction (VHCI) as an accurate and efficient method for calculating vibrational eigenstates of anharmonic systems. Inspired by its origin in electronic structure theory, VHCI is a selected…
The electronically excited states of methylene (CH$_2$), ethylene (C$_2$H$_4$), butadiene (C$_4$H$_6$), hexatriene (C$_6$H$_8$), and ozone (O$_3$) have long proven challenging due to their complex mixtures of static and dynamic…
We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of spin-orbit interaction nor truncation of the spin-orbit…
In this study, we extend the multicomponent heat-bath configuration interaction (HCI) method to excited states. Previous multicomponent HCI studies have been performed using only the variational stage of the HCI algorithm as they have…
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…
The near-exact iCIPT2 approach for strongly correlated systems of electrons, which stems from the combination of iterative configuration interaction (iCI, an exact solver of full CI) with configuration selection for static correlation and…
The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a hierarchy of X2C schemes with systematic…
We apply the methodology of our recent paper 'The Dynamics of the Hubbard Model through Stochastic Calculus and Girsanov Transformation' [1] to thermodynamic correlation functions in the Fermi-Hubbard model. They can be obtained from a…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
We investigate the low temperature thermodynamics and correlation functions of one-dimensional spin-1/2 fermions with strong repulsion in an external magnetic field via the thermodynamic Bethe ansatz method. The exact thermodynamics of the…
We identify sufficient conditions on the structure of the interaction Hamiltonian between a two-level quantum system and a thermal bath which, without any external drive or coherent measurement, guarantee the generation of steady-state…
The design and performance of future fusion power plants will depend on accurate atomic data for plasma-facing material and plasma impurity species. A leading candidate for the plasma-facing material is tungsten due to its high melting…
The charge-current density and two-photon operators consistent with a single-particle semi-relativistic Hamiltonian are derived within a suitable functional derivative formalism which preserves gauge invariance. An application to electron…