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Modern battery materials can contain many elements with substantial site disorder, and their configurational state has been shown to be critical for their performance. The intercalation voltage profile is a critical parameter to evaluate…
The auxiliary field quantum Monte Carlo (AFQMC) method has been a workhorse in the field of strongly correlated electrons for a long time and has found its most recent implementation in the ALF package (https://alf.physik.uni-wuerzburg.de).…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
In this chapter we describe a selection of mathematical techniques and results that suggest interesting links between the theory of gratings and the theory of homogenization, including a brief introduction to the latter. By no means do we…
Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of…
Relativistic Hartree-Fock method together with many-body perturbation theory and configuration interaction techniques are used to calculate relativistic energy shifts for frequencies of the strong electric dipole transitions of C III, C IV,…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in…
The Feynman all-coupling variational approach for the polaron is re-formulated and extended using the Hamiltonian formalism with time-ordered operator calculus. Special attention is devoted to the excited polaron states. The energy levels…
We discuss the time-dependent formulation of perturbation theory in the context of the interacting zeroth-order Hamiltonians that appear in multi-reference situations. As an example, we present a time-dependent formulation and…
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…
The exact and phaseless variants of Auxiliary-Field Quantum Monte Carlo (AFQMC) have been shown to be capable of producing accurate ground-state energies for a wide variety of systems including those which exhibit substantial electron…
This article describes Monte-Carlo algorithms for charged systems using constrained updates for the electric field. The method is generalized to treat inhomogeneous dielectric media, electrolytes via the Poisson-Boltzmann equation and…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
We propose a method to calculate the charge dynamical structure factors for the ground states of correlated electron systems based on the variational Monte Carlo method. Our benchmarks for the one- and two-dimensional Hubbard models show…
Advanced theoretical techniques that combine the linearized coupled-cluster method, configuration interaction method, and perturbation theory are used to calculate energy levels, ionization potentials, electron affinities, field isotope…
The development of the relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Hartree-Fock wave function are included to all orders of perturbation theory led to many important results for study…
It is shown that local temporal correlations in addition to non-local spatial correlations are important to understand the size and the doping dependence of the d-wave superconducting order parameter of high-temperature superconductors. To…
Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly-positively-charged ions are reported. Multi-determinant-Jastrow-backflow trial wave functions are used which recover more than 98% of the correlation energy at…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…