Complex-time shredded propagator method for large-scale GW calculations
نویسندگان
چکیده
منابع مشابه
Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions
Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate fully converged GW calculations for large systems, enabling fast and accurate quasiparticle ca...
متن کاملLarge scale electronic structure calculations using the Lanczos method
The orthogonality requirement in either iterative diagonalization or conjugate gradient approaches to the single particle Schr6dinger equation/~/~u = E~u leads to an overall N 3 scaling of the effort with the number N of atoms. We show that the Lanczos method circumvents this problem even when applied to all occupied states. Our implementation shows that the method is stable, exact, scales as N...
متن کاملEmbedding methods for large-scale surface calculations
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An example of this in surface physics would be to embed an adsorbate and a few surface atoms into an extended substrate, hence considerably reducing computational c...
متن کاملLarge Scale Experiments Data Analysis for Estimation of Hydrodynamic Force Coefficients Part 1: Time Domain Analysis
This paper describes various time-domain methods useful for analyzing the experimental data obtained from a circular cylinder force in terms of both wave and current for estimation of the drag and inertia coefficients applicable to the Morison’s equation. An additional approach, weighted least squares method is also introduced. A set of data obtained from experiments on heavily roughened circul...
متن کاملAccelerating GW calculations with optimal polarizability basis
We present a method for accelerating GW quasi-particle (QP) calculations. This is achieved through the introduction of optimal basis sets for representing polarizability matrices. First the real-space products of Wannier like orbitals are constructed and then optimal basis sets are obtained through singular value decomposition. Our method is validated by calculating the vertical ionization ener...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2020
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.101.035139