Related papers: Simplification of QPLDA: A practical method to the…

Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…

The quasicontinuum (QC) method, originally proposed by Tadmor, Ortiz and Phillips in 1996, is a computational technique that can efficiently handle regular atomistic lattices by combining continuum and atomistic approaches. In the present…

A simple procedure to incorporate one-loop quantum electrodynamic (QED) corrections into the generalized (Gatchina) nonlocal shape-consistent relativistic pseudopotential model is described. The pseudopotentials for Lu, Tl, and Ra replacing…

We introduce a quantum decomposition algorithm (QDA) that decomposes the problem $\frac{\partial \rho}{\partial t}=\mathcal{L}\rho=\lambda \rho$ into a summation of eigenvalues times phase-space variables. One interesting feature of QDA…

We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We…

Recently in the Wien2k code, the modified Becke-Johnson potential (mBJLDA) was implemented. As the authors [{\em Phys.Rev.Lett.} 102, 226401 (2009)] point, this potential reproduces the band gap of semiconductors with improved accuracy. In…

We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj is numerically stable and accurate…

The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…

The asymptotic decision theory by Le Cam and Hajek has been given a lucid perspective by the Ibragimov-Hasminskii theory on convergence of the likelihood random field. Their scheme has been applied to stochastic processes by Kutoyants, and…

We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…

Quantum low-density parity-check (qLDPC) codes can achieve high encoding rates and good code distance scaling, providing a promising route to low-overhead fault-tolerant quantum computing. However, the long-range connectivity required to…

Optimization on the Stiefel manifold or with orthogonality constraints is an important problem in many signal processing and data analysis applications such as Sparse Principal Component Analysis (SPCA). Algorithms such as the Riemannian…

The Kohn-Sham gaps of density functional theory (DFT) obtained in terms of local density approximation (LDA) or generalized gradient approximation (GGA) cannot be directly linked to the fundamental gaps of semiconductors, but in engineering…

Quantum Interior Point Methods (QIPMs) have been attracting significant interests recently due to their potential of solving optimization problems substantially faster than state-of-the-art conventional algorithms. In general, QIPMs use…

In the recent breakthrough paper by Barbulescu, Gaudry, Joux and Thom{\'e}, a quasi-polynomial time algorithm (QPA) is proposed for the discrete logarithm problem over finite fields of small characteristic. The time complexity analysis of…

We derive an approximation to QED effects in strong background fields which can be employed to improve numerical simulations of laser-particle collisions. Treating the laser as a plane wave of arbitrary intensity, we split the wave into…

State-of-the-art numerical simulations of quantum electrodynamical (QED) processes in strong laser fields rely on a semiclassical combination of classical equations of motion and QED rates, which are calculated in the locally constant field…

Using quasiparticle self-consistent $GW$ calculations, we re-examined the electronic structure of Sr$_2$RuO$_4$ and SrRuO$_3$. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and…

We propose a new method to extend the size of a quantum computation beyond the number of physical qubits available on a single device. This is accomplished by randomly inserting measure-and-prepare channels to express the output state of a…

We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…