Related papers: Correction of Residual Errors in Configuration Int…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
The development of polynomial cost solvers for correlated quantum impurity models, with controllable errors, is a central challenge in quantum many-body physics, where these models find applications ranging from nano-science to the…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However, its naive implementation lacks size consistency, which is…
Using the ground-state energy of 16-O obtained with the realistic V_UCOM interaction as a test case, we present a comprehensive comparison of different configuration interaction (CI) and coupled-cluster (CC) methods, analyzing the intrinsic…
Adaptive finite element methods are a powerful tool to obtain numerical simulation results in a reasonable time. Due to complex chemical and mechanical couplings in lithium-ion batteries, numerical simulations are very helpful to…
We propose a practical method for accurately evaluating molecular energies using a hybrid approach that integrates fault-tolerant quantum computers with classical computing. Our scheme comprises two complementary methods: quantum dominant…
The present study aims at further development of covariant energy density functionals (CEDFs) towards more accurate description of binding energies across the nuclear chart. For the first time, infinite basis corrections to binding energies…
We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively.…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…
We present a unified framework for the calculation of defect energies for those defects that can be represented as a superposition of isolated dislocations, and obtain both self and interaction energies of combinations of grain boundaries…
Modern applications of atomic physics, including the determination of frequency standards, and the analysis of astrophysical spectra, require prediction of atomic properties with exquisite accuracy. For complex atomic systems,…
In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states' accuracies become…