Search

Categories

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(3)

Published Date

Over 3 years

(1)

Last 3 years

(2)

Last 12 months

(1)

Keywords

Plane waves

Authors

3 results in Keywords: Plane waves

Theoretical and Computational Chemistry

Time-Dependent Density Functional Theory Excited-State Forces with the Gaussian and Augmented Plane Wave Method

Beliz Sertcan, Jürg Hutter, Anna-Sophia Hehn

Version 1 posted 01 April 2024

286

Downloads

Theoretical and Computational Chemistry

LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

Ryky Nelson, Christina Ertural, Janine George, Volker Deringer, Geoffroy Hautier, Richard Dronskowski

Version 1 posted 25 March 2020

2,581

Downloads

Theoretical and Computational Chemistry

Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit

Justin Villard, Martin Peter Bircher, Ursula Rothlisberger

Version 1 posted 20 April 2023

316

Downloads