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We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally-tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of…
We adapted a recently proposed framework to characterize the optical response of interacting electrons in solids in order to expedite its computation without compromise in accuracy at the microscopic level. Our formulation is based on…
A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…
Sampling the stationary points of a complicated potential energy landscape is a challenging problem. Here we introduce a sampling method based on relaxation from stationary points of the highest index of the Hessian matrix. We illustrate…
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…
Optical processes in insulators and semiconductors, including excitonic effects, can be described in principle exactly using time-dependent density-functional theory (TDDFT). Starting from a linearization of the TDDFT semiconductor Bloch…
Lattice modulation spectroscopy is a powerful tool for probing low-energy excitations of interacting many-body systems. By means of bosonization we analyze the absorbed power in a one dimensional interacting quantum gas of bosons or…
We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…
We present general methods for simulating black-box Hamiltonians using quantum walks. These techniques have two main applications: simulating sparse Hamiltonians and implementing black-box unitary operations. In particular, we give the best…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
Predicting the optical response of macroscopic arrangements of individual scatterers is a computational challenge, as the problem involves length scales across multiple orders of magnitude. We present a full-wave optical method to highly…
Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space…
We develop a sensitivity function for the design of electron optics using an adjoint approach based on a form of reciprocity implicit in Hamilton's equations of motion. The sensitivity function, which is computed with a small number of…
We measure the optical absorption spectra and optical conductivities of excitons and trions in monolayers of metal dichalcogenide MoS$_{2}$ and compare the results with theoretical models. Our results show that the Wannier-Mott model for…
The speed of quantum random number generators is a major concern for practical quantum applications. However, the bit extraction process limits the final bit rate due to lack of comparably fast electronics. Here we introduce optical…
We review the derivation of the effective Dirac equation for ultracold atoms in one-dimensional bichromatic optical lattices, following the proposal by Witthaut et al. Phys. Rev. A 84, 033601 (2011). We discuss how such a derivation - based…
The formation and disassociation of excitons plays a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered in materials discovery studies due to the monumental computational cost…
The dynamics of pigment-pigment and pigment-protein interactions in light-harvesting complexes is studied with a novel approach which combines molecular dynamics (MD) simulations with quantum chemistry (QC) calculations. The MD simulations…
The precise determination of the position of point-like emitters and scatterers using far-field optical imaging techniques is of utmost importance for a wide range of applications in medicine, biology, astronomy, and physics. Although the…
We present a computational approach for exciton calculations in two-dimensional (2D) materials within the Bethe-Salpeter equation (BSE) framework, employing an atomistic description with point-like orbitals. Unlike widespread efficient…