Related papers: Pseudopotentials, an overlooked source and remedy …
Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accurate and reliable description of the structure and…
It has become clear that the anomalous properties of cuprate superconductors are intimately related to the formation of a pseudogap. Within the framework of the kinetic-energy-driven superconducting mechanism, the effect of the pseudogap on…
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…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Quantum error correction will be an essential ingredient in realizing fault-tolerant quantum computing. However, most correction schemes rely on the assumption that errors are sufficiently uncorrelated in space and time. In superconducting…
One of the most essential aspects of cuprate superconductors is a large pseudogap coexisting with a superconducting gap, then some anomalous properties can be understood in terms of the formation of the pseudogap. Within the kinetic energy…
We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical Quantum Monte Carlo simulations. We discuss the origin of the bias introduced by supercell calculations of finite size…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
Accurate prediction of shallow-donor electron binding energies is critical for device modeling, dopant activation, and donor-based quantum technologies. Traditional beyond-DFT approaches (e.g., hybrid functionals, GW) are prohibitively…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
Quantum computers are analog devices; thus they are highly susceptible to accumulative errors arising from classical control electronics. Fast operation--as necessitated by decoherence--makes gating errors very likely. In most current…
Original definition of the pseudogap [11,12] allowes to connect it conceptually with a topological insulator. It concerns the multiband superconductivity background with variable chemical potential position.
We introduce the pseudohole and heavy-pseudoparticle operator algebra that generates all Hubbard-chain eigenstates from a single reference vacuum. In addition to the pseudoholes already introduced for the description of the low-energy…
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
The DFT-$\frac{1}{2}$ method is a band gap correction with GW precision at a DFT computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this…
Within the method of spectral moments it is possible to construct the spectral function of a many-electron system from the first $2P$ spectral moments ($P=1,2,3,\dots$). The case $P=1$ corresponds to standard Kohn-Sham density functional…
We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality…
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…