Related papers: Bridging the size gap between density-functional a…
We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for 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…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…
Charged excitations of the oligoacene family of molecules, relevant for astrophysics and technological applications, are widely studied and therefore provide an excellent system for benchmarking theoretical methods. In this work, we…
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 retarded Green's function G(k,\omega) of a single small spin polaron in the three-band model for the CuO_2 plane is calculated in the self-consistent Born approximation. It is shown that such a spin polaron is a good quasiparticle…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
This work contains a systematic treatment of single particle Synchrotron Radiation and some application to realistic beams with given cross section area, divergence and energy spread. Standard theory relies on several approximations whose…
Links between two well known methods: methods of zero-range and non-overlapped (muffin-tin) potentials are discussed. Some difficulties of the method of zero-range potentials and its possible elimination are discussed. We argue that such…
Quasicrystals, structures that are ordered yet aperiodic, defy conventional band theory, confining most studies to finite-size real-space numerics. We overcome this limitation with a configuration-space framework that predicts and explains…
Finite size effects alter not only the energy levels of small systems, but can also lead to new effective interactions within these systems. Here the problem of low energy quantum scattering by a spherically symmetric short range potential…
In this work we present a semi-classical approach to solve the inverse spectrum problem for one-dimensional wave equations for a specific class of potentials that admits quasi-stationary states. We show how inverse methods for potential…
The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged…
We show that real polarization method can be effectively used to geometrically quantize physical systems with compact phase space, like the spin. Our method enables us to construct a wave function of a qubit in both position and momentum…
We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…
We present results for many-body perturbation theory for the one-body Green's function at finite temperatures using the Matsubara formalism. Our method relies on the accurate representation of the single-particle states in standard Gaussian…
In the present work, we start from a minimal Hamiltonian for Fermi systems where the s-wave scattering is the only low energy constant at play. Many-Body Perturbative approach that is usually valid at rather low density is first discussed.…
The quasiparticle wavefunction of a many-electron system is traditionally defined as the eigenfunction of the quasiparticle eigenvalue equation involving the self-energy. In this article a new concept of a quasiparticle wavefunction is…
We present low-scaling algorithms for $GW$ and constrained random phase approximation based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that incorporates the space-group symmetries of crystalline systems.…