Results 101 to 110 of about 174,741 (346)
Ab-initio calculation of the ${}^6Li$ binding energy with the Hybrid Multideterminant scheme
, 2010 We perform an ab-initio calculation for the binding energy of ${}^6Li$ using the CD-Bonn 2000 NN potential renormalized with the Lee-Suzuki method. The many-body approach to the problem is the Hybrid Multideterminant method.
A.F. Lisetskiy +33 more
core +1 more source
Engineering Strategies for Stable and Long‐Life Alkaline Zinc‐Based Flow Batteries
Advanced Functional Materials, EarlyView.Alkaline zinc‐based flow batteries face persistent challenges from unstable zinc deposition, including dendrite growth, passivation, corrosion, and hydrogen evolution, which severely limit cycling stability. Current research addresses these issues through coordinated electrode structuring, electrolyte regulation, and membrane design to control zinc ...
Yuran Bai +6 more
wiley +1 more source
Complementary approaches to the ab initio calculation of melting properties
, 2001 Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different approaches.
Alfe`, D., Gillan, M. J., Price, G. D.
core +1 more source
All-Electron ab Initio Calculations on Tetramethyltin
The Journal of Physical Chemistry, 1994 All-electron ab initio (nonrelativistic) calculations on tetramethyltin, Sn(CH3)4, have been carried out at the SCF, MP2, and MP4 levels of theory. At the MP4 correlation level the Sn-C bond distance is predicted to be 2.144 Å, in excellent agreement with experiment.
Papakondylis, A. +2 more
openaire +3 more sources
Omnipolar Magnetic Field Detection by Superlattice‐Based Hall Sensor
Advanced Functional Materials, EarlyView.Magnetic‐field‐induced electronic switching is demonstrated in unit‐cell‐engineered La0.7Sr0.3MnO3–BiFeO3 superlattices. Distinct substrate terminations modify magnetic and transport properties. Hall resistance measurements show omnipolar, hysteretic anomalous Hall switching above the Curie temperature, arising from Fe─Mn interfacial exchange, enabling
Mark Huijben +6 more
wiley +1 more source
Ab Initio-Based Modelling of the Yield Strength in High-Manganese Steels
Metals, 2018 An ab initio-based model for the strength increase by short-range ordering of C-Mn-Al clusters has been developed. The model is based on ab initio calculations of ordering energies.
Simon Sevsek, Wolfgang Bleck
doaj +1 more source
Relativistic Coupled-Cluster Theory of Atomic Parity Nonconservation: Application to $^{137}$Ba$^+$
, 2005 We report the result of our {\it ab initio} calculation of the $6s ^2S_{1/2} \to 5d ^2D_{3/2}$ parity nonconserving electric dipole transition amplitude in $^{137}\text{Ba}^+$ based on relativistic coupled-cluster theory.
A. Kastberg +6 more
core +1 more source
Inducing Ferromagnetism by Structural Engineering in a Strongly Spin‐Orbit Coupled Oxide
Advanced Functional Materials, EarlyView.ABSTRACT Magnetic materials with strong spin‐orbit coupling (SOC) are essential for the advancement of spin‐orbitronic devices, as they enable efficient spin‐charge conversion, complex magnetic structures, spin‐valley physics, topological phases and other exotic phenomena.
Ji Soo Lim +19 more
wiley +1 more source
Physics Letters B, 2019 Benchmark comparisons between many-body methods are performed to assess the ingredients necessary for an accurate calculation of neutrinoless double beta decay matrix elements.
X.B. Wang +6 more
doaj +1 more source
Ab initio calculation of the shift photocurrent by Wannier interpolation
, 2018 We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation.
Ibañez-Azpiroz, Julen +2 more
core +1 more source