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

Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full…

Approximate computing is a new computing paradigm. One important area of it is designing approximate circuits for FPGA. Modern FPGAs support dual-output LUT, which can significantly reduce the area of FPGA designs. Several existing works…

For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…

We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…

This paper is a continuation of our detailed study [Phys. Rev. B 86, 195106 (2012)] of the performance of the recently proposed modified Becke-Jonhson potential (mBJLDA) within the known Wien2k code. From the 41 semiconductors that we have…

We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density functional theory (DFT) and local density approximation (LDA).…

We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…

The LDA-1/2 method expands Slater's half occupation technique to infinite solid state materials by introducing a self-energy potential centered at the anions to cancel the energy associated with electron-hole self-interaction. To avoid an…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

Approximating the $k$-th spectral gap $\Delta_k=|\lambda_k-\lambda_{k+1}|$ and the corresponding midpoint $\mu_k=\frac{\lambda_k+\lambda_{k+1}}{2}$ of an $N\times N$ Hermitian matrix with eigenvalues…

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…

Quantum computing offers the potential of exponential speedups for certain classical computations. Over the last decade, many quantum machine learning (QML) algorithms have been proposed as candidates for such exponential improvements.…

We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study…

Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong $\mathbf{q}$-dependence of the…

We present a classical algorithm that, for any 3D geometrically-local, polylogarithmic-depth quantum circuit $C$ acting on $n$ qubits, and any bit string $x\in\{0,1\}^n$, can compute the quantity $|< x |C|0^{\otimes n}>|^2$ to within any…

We present an implementation of the optimised effective potential (OEP) scheme for the exact-exchange (EXX) and random phase approximation (RPA) energy functionals and apply these methods to a range of bulk materials. We calculate the…

Quasiparticle band structures are fundamental for understanding strongly correlated electron systems. While solving these structures accurately on classical computers is challenging, quantum computing offers a promising alternative.…

We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the…

We present a code implementing the linearized self-consistent quasiparticle GW method (scQPGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing…

Solving optimization problems is a key task for which quantum computers could possibly provide a speedup over the best known classical algorithms. Particular classes of optimization problems including semi-definite programming (SDP) and…