Related papers: Accurate atomic correlation and total energies for…
Highly charged ions (HCIs) combine compact electronic structure with strong relativistic effects, offering both robustness against external perturbations and enhanced sensitivity to variations of the fine-structure constant. Recent advances…
We present relativistic many-body calculations of total electron binding energy of neutral atoms up to element $Z=120$. Binding energy for ions may be found by subtracting known ionization potentials. Accuracy of the results for $17<Z…
A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems involving more than two electrons. The benefit of such an…
We present an efficient method of inclusion of the core-valence correlations into the configuration interaction (CI) calculations. These correlations take place in the core area where the potential of external electrons is approximately…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
Using an approach based on many body perturbation theory, the correlation energy $\cEco$ is expressed as an explicit functional of $\rho_1$, $v$, and $v_s$, where $\rho_1$ is the one-particle density matrix from the noninteracting, or…
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…
Although the convergent close-coupling (CCC) method has achieved unprecedented success in obtaining accurate theoretical cross sections for electron-atom scattering, it generally fails to yield converged energy distributions for ionization.…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
We investigate energy correlators in semi-inclusive electron-positron annihilation as precision probes of parton hadronization dynamics. Using soft-collinear effective theory, we analyze the correlation patterns between the examined hadron…
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the $\Delta$-Self-Consistent-Field ($\Delta$-SCF) method based on…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
We investigate the optimization of flexible tailored real-space Jastrow factors for use in the transcorrelated (TC) method in combination with highly accurate quantum chemistry methods such as initiator full configuration interaction…
We here apply the recently developed initiator density matrix quantum Monte Carlo (i-DMQMC) to a wide range of chemical environments using atoms and molecules in vacuum. i-DMQMC samples the exact density matrix of a Hamiltonian at finite…
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The…