8 research outputs found
The atomic simulation environment — a python library for working with atoms
The Atomic Simulation Environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simula- tions. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple "for-loop" construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations
GPAW: open Python package for electronic-structure calculations
We review the GPAW open-source Python package for electronic structure
calculations. GPAW is based on the projector-augmented wave method and can
solve the self-consistent density functional theory (DFT) equations using three
different wave-function representations, namely real-space grids, plane waves,
and numerical atomic orbitals. The three representations are complementary and
mutually independent and can be connected by transformations via the real-space
grid. This multi-basis feature renders GPAW highly versatile and unique among
similar codes. By virtue of its modular structure, the GPAW code constitutes an
ideal platform for implementation of new features and methodologies. Moreover,
it is well integrated with the Atomic Simulation Environment (ASE) providing a
flexible and dynamic user interface. In addition to ground-state DFT
calculations, GPAW supports many-body GW band structures, optical excitations
from the Bethe-Salpeter Equation (BSE), variational calculations of excited
states in molecules and solids via direct optimization, and real-time
propagation of the Kohn-Sham equations within time-dependent DFT. A range of
more advanced methods to describe magnetic excitations and non-collinear
magnetism in solids are also now available. In addition, GPAW can calculate
non-linear optical tensors of solids, charged crystal point defects, and much
more. Recently, support of GPU acceleration has been achieved with minor
modifications of the GPAW code thanks to the CuPy library. We end the review
with an outlook describing some future plans for GPAW
Meiji at 150 Podcast, Episode 021, Dr. Barbara Molony (Santa Clara University), Dr. Sabine Frühstück (University of California-Santa Barbara), Dr. Hillary Maxson (University of Oregon)
In this episode, Dr. Molony, Dr.Frühstück, and Dr. Maxson trace how gender norms and the position of women and children changed during the Meiji, Taishō, and Shōwa Periods. We deconstruct notions of masculinity, femininity, and childhood, map the unevenness of the “Good Wife Wise Mother” ideology, and debate postwar disruptions of prewar and wartime norms.Arts, Faculty ofHistory, Department ofNon UBCUnreviewedFacult
Probe the Dynamic Adsorption and Phase Transition of Underpotential Deposition Processes at Electrode–Electrolyte Interfaces
Electrochemical
scanning tunneling microscopy (EC-STM)
and electrochemical
quartz crystal microbalance (E-QCM) techniques in combination with
DFT calculations have been applied to reveal the static phase and
the phase transition of copper underpotential deposition (UPD) on
a gold electrode surface. EC-STM demonstrated, for the first time,
the direct visualization of the disintegration of (√3 ×
√3)R30° copper UPD adlayer with coadsorbed SO42– while changing sample potential (ES) toward the redox Pa2/Pc2 peaks, which are associated
with the phase transition between the Cu UPD (√3 × √3)R30°
phase II and disordered randomly adsorbed phase III. DFT calculations
show that SO42– binds via three oxygens to the bridge sites of the copper with sulfate being
located directly above the copper vacancy in the (√3 ×
√3)R30° adlayer, whereas the remaining oxygen of the sulfate
points away from the surface. E-QCM measurement of the change of the
electric charge due to Cu UPD Faradaic processes, the change of the
interfacial mass due to the adsorption and desorption of Cu(II) and
SO42–, and the formation and stripping
of UPD copper on the gold surface provide complementary information
that validates the EC-STM and DFT results. This work demonstrated
the advantage of using complementary in situ experimental
techniques (E-QCM and EC-STM) combined with simulations to obtain
an accurate and complete picture of the dynamic interfacial adsorption
and UPD processes at the electrode/electrolyte interface
GPAW : An open Python package for electronic structure calculations
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe–Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn–Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.peerReviewe
The atomic simulation environment-a Python library for working with atoms
The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations