Related papers: Multi-reference extension to virtual crystal appro…
While the coherent potential approximation (CPA) is the prevalent method for the study of disordered electronic systems, it fails to capture non-local correlations and Anderson localization. To incorporate such effects, we extend the dual…
The construction of rationally-extended Morse potentials is analyzed in the framework of first-order supersymmetric quantum mechanics. The known family of extended potentials $V_{A,B,{\rm ext}}(x)$, obtained from a conventional Morse…
Neural Network-based Quantum Monte Carlo (NNQMC), an emerging method for solving many-body quantum systems with high accuracy, has been limitedly applied to small systems due to demanding computation requirements. In this work, we introduce…
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 have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller planewave cut-offs while…
The recently developed feedback trap can be used to create arbitrary virtual potentials, to explore the dynamics of small particles or large molecules in complex situations. Experimentally, feedback traps introduce several finite time…
In this master thesis, a new approximation scheme to non-relativistic potential scattering is developed and discussed. The starting points are two exact path integral representations of the T-matrix, which permit the application of the…
In this paper (part of the author's PhD thesis), we introduce the notions of semistability and potential semistability of overconvergent F-crystals over an equal characteristic local field. We establish their equivalence with the notions of…
Sampling from posterior distributions using Markov chain Monte Carlo (MCMC) methods can require an exhaustive number of iterations, particularly when the posterior is multi-modal as the MCMC sampler can become trapped in a local mode for a…
We introduce a new real space super cell approximation method for treating the electronic states of disordered systems. This method is general and allows both randomness in the on-site energies and in the hopping integrals. In the special…
The direct ring coupled-cluster doubles (drCCD)-based random phase approximation (RPA) has provided an attractive framework for the development and application of RPA-related methods. However, a potential unphysical solution issue recently…
A previously derived semi-microscopic analysis based on the Double Folding Model, for alpha-particle elastic scattering on A~100 nuclei at energies below 32 MeV, is extended to medium mass A ~ 50-120 nuclei and energies from ~13 to 50 MeV.…
We study the effect of semicore states on the self-energy corrections and electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are computed within the GW approach, and electronic states are expanded in a plane-wave…
We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for \textit{ab initio} calculations of electronic correlation energies in solids and molecules. The method is an extension of the…
We propose to perform amplitude estimation with the help of constant-depth quantum circuits that variationally approximate states during amplitude amplification. In the context of Monte Carlo (MC) integration, we numerically show that…
A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the normconservation is released for only one or a few angular channels, is presented. Within this scheme some difficulties of the truly ultrasoft pseudopotentials are…
We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole periodic table and we present a complete table of pseudopotential…
We extend the framework of virtual quantum Markov chains (VQMCs) from tripartite systems to the four-qubit setting. Structural criteria such as the kernel-inclusion condition are analyzed, showing that they are necessary but not sufficient…
Because quarks in hadronic states are subjected to strong QCD forces, it is not straight-forward to apply calculation obtained at the quark level to physical processes involving hadrons. In this paper we present a new approach to treat the…
We describe a systematic expansion for full QCD. The leading term in the expansion gives the valence approximation. The expansion reproduces full QCD if an infinite number of higher terms are included.