Related papers: Real-Space Spectral Approach to Orbital Magnetizat…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
Using Quantum Monte Carlo we compute thermodynamics and spectra for the orbitally degenerate Hubbard model in infinite spatial dimensions. With increasing orbital degeneracy we find in the one-particle spectra: broader Hubbard bands…
In order to simulate open quantum systems, many approaches (such as Hamiltonian-based solvers in dynamical mean-field theory) aim for a reproduction of a desired environment spectral density in terms of a discrete set of bath states,…
Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contributions, an obvious one associated with the internal circulation…
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
We incorporate realistic, tabulated equations of state into fully relativistic simulations of magnetized neutron stars along with a neutrino leakage scheme which accounts for cooling via neutrino emission. Both these improvements utilize…
The study of resonances of the Schr\"{o}dinger operator has a long-standing tradition in mathematical physics. Extensive theoretical investigations have explored the proximity of resonances to the real axis, their distribution, and bounds…
Several algorithms have been proposed to calculate the spatial entanglement spectrum from high order Renyi entropies. In this work we present an alternative approach for computing the entanglement spectrum with quantum Monte Carlo for both…
Efficient and stable algorithms for the calculation of spectral quantities and correlation functions are some of the key tools in computational condensed matter physics. In this article we review basic properties and recent developments of…
Recently, we have theoretically proposed and experimentally demonstrated an exact and efficient quantum simulation of photosynthetic light harvesting in nuclear magnetic resonance (NMR), cf. B. X. Wang, \textit{et al.} npj Quantum…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
We present a numerical method for calculating piecewise smooth spectral functions of correlated quantum systems in the thermodynamic limit from the spectra of finite systems computed using the dynamical or correction-vector density-matrix…
Orbital advection is a significant bottleneck in disk simulations, and a particularly tricky one when used in connection with magnetohydrodynamics. We have developed an orbital advection algorithm suitable for the induction equation with…
Computing excitonic spectra in quasicrystal and super-moir\'e systems constitutes a formidable challenge due to the exceptional size of the excitonic Hilbert space. Here, we demonstrate a tensor-network method for the real-space…
The emergence of the orbital degree of freedom in modern orbitronics offers a promising alternative to heavy metals for the efficient control of magnetization. In this context, identifying interfaces that exhibit orbital-momentum locking…
Simulating curvature due to gravity through warped surfaces is a common visualization aid in Physics education. We reprise a recent experiment exploring orbital trajectories on a precise 3D-printed surface to mimic Newtonian gravity, and…
We propose a parameter-free scheme of calculation of the orbital polarization (OP) in metals, which starts with the strong-coupling limit for the screened Coulomb interactions in the random-phase approximation (RPA). For itinerant magnets,…