Related papers: Transcorrelated Theory with Pseudopotentials
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
Accurately treating electron correlation in the wavefunction is a key challenge for both classical and quantum computational chemistry. Classical methods have been developed which explicitly account for this correlation by incorporating…
Proposed models of closed timelike curves (CTCs) have been shown to enable powerful information-processing protocols. We examine the simulation of models of CTCs both by other models of CTCs and by physical systems without access to CTCs.…
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled…
Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…
Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantisation, which results in up to three-body integrals. The coupled cluster…
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…
The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…
We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA, meta-GGA and hybrid functionals, and…
The increasing uncertainty level caused by growing renewable energy sources (RES) and aging transmission networks poses a great challenge in the assessment of total transfer capability (TTC) and available transfer capability (ATC). In this…
Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The strong coupling Eliashberg theory plus vertex correction is used to calculate maps of transition temperature (Tc) in parameter-space characterizing superconductivity. Based on these Tc maps, crossover behaviors are found when…
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…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
The extension of least-squares tensor hypercontracted second- and third-order M{\o}ller-Plessett perturbation theory (LS-THC-MP2 and LS-THC-MP3) to open-shell systems is an important development due to the scaling reduction afforded by THC…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture…