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WIEN2k: An APW+lo program for calculating the properties of solids
Free accessAmerican Institute of Physics | 2020| -
Scalable molecular dynamics on CPU and GPU architectures with NAMD
American Institute of Physics | 2020| -
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Free accessAmerican Institute of Physics | 2020| -
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Free accessAmerican Institute of Physics | 2020| -
Implicit self-consistent electrolyte model in plane-wave density-functional theory
American Institute of Physics | 2019| -
A generally applicable atomic-charge dependent London dispersion correction
American Institute of Physics | 2019| -
SchNet – A deep learning architecture for molecules and materials
American Institute of Physics | 2018| -
Recent developments in the general atomic and molecular electronic structure system
American Institute of Physics | 2020| -
Perspective: Fifty years of density-functional theory in chemical physics
Free accessAmerican Institute of Physics | 2014| -
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
American Institute of Physics | 2016| -
B97-3c: A revised low-cost variant of the B97-D density functional method
American Institute of Physics | 2018| -
Perspective: Machine learning potentials for atomistic simulations
Free accessAmerican Institute of Physics | 2016| -
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics
American Institute of Physics | 2018| -
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
American Institute of Physics | 2021| -
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
Free accessAmerican Institute of Physics | 2020|
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