Related papers: Projected Quasiparticle Theory for Molecular Elect…
We consider symmetry-projected Hartree--Fock trial wave functions in constrained-path Monte Carlo (CPMC) calculations. Previous CPMC calculations have mostly employed Hartree--Fock (HF) trial wave functions, restricted or unrestricted. The…
Bogoliubov quasiparticles are a coherent electron-hole quantum superposition which typically, for time-reversal symmetric superconductors, exhibit a spectral distribution with particle-hole symmetry. Here, we demonstrate that in…
The Bogoliubov equations of the quasi-particle excitations in a weakly interacting trapped Bose-condensate are solved in the WKB approximation in an isotropic harmonic trap, determining the discrete quasi-particle energies and wave…
The quasiparticle self-consistent QS$GW$ approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by means of an energy independent and Hermitian self-energy matrix…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction of the electron addition/removal energies as compared to the…
The aim of this work is to develop the deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc) theory based on the point-coupling density functionals and extend it to provide a unified description for all even-even nuclei in…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
We discuss the implications of using an intrinsic Hamiltonian in theories without particle-number conservation, e.g., the Hartree-Fock-Bogoliubov approximation, where the Hamiltonian's particle-number dependence leads to discrepancies if…
This thesis is devoted to a rigorous study of interacting quantum gases. The main objects of interest are the closely related concepts of excitation spectrum and quasiparticles. The immediate motivation of this work is to propose a spectral…
An extended electron model fully recovers many of the experimental results of quantum mechanics while it avoids many of the pitfalls and remains generally free of paradoxes. The formulation of the many-body electronic problem here resembles…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
Self-consistency based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the protein data bank. It is…
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
Quantum computation has the potential to revolutionize quantum chemistry through major speedups to computation times and exponential reduction of computational resources. Here, we combine the symmetry-adapted Jordan-Wigner encoding based on…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…