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 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 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 Self-Consistent Nuclear Mass Calculations
The program of systematic large-scale self-consistent nuclear mass calculations that is based on the nuclear density functional theory represents a rich scientific agenda that is closely aligned with the main research directions in modern nuclear structure and astrophysics, especially the radioactive nuclear beam physics. The quest for the microscopic understanding of the phenomenon of nuclear ...
متن کاملFirst-principles GW calculations for DNA and RNA nucleobases
On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases. Beyond standard G0W0 calculations, starting from Kohn-Sham eigenstates obtained with (semi)local functionals, a simple self-consistency on the eigenvalues allows to obtain vertical ionization energies and electron affinities with...
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: Journal of Chemical Theory and Computation
سال: 2015
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct500958p