Results 1 to 10 of about 50 (49)
A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
The Journal of Chemical Physics, 2022 We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) approach. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate perturbation theory (QDPT) and the Epstein–Nesbet partitioning to the DFT/MRCI Hamiltonian matrix.
Neville, Simon P., Schuurman, Michael S.
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, 2012 Comment: 57 pages, to appear in the proceedings of the ECT* school on "Renormalization Group and Effective Field Theory Approaches to Many-Body Systems", Springer Lecture Notes in Physics; acknowledgment ...
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Approximating constant potential DFT with canonical DFT and electrostatic corrections
The Journal of Chemical Physics, 2023 The complexity of electrochemical interfaces has led to the development of several approximate density functional theory (DFT)-based schemes to study reaction thermodynamics and kinetics as a function of electrode potential. While fixed electrode potential conditions can be simulated with grand canonical ensemble DFT (GCE-DFT), various electrostatic ...
Melander +2 more
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The physics of single-side fluorination of graphene: DFT and DFT + U studies [PDF]
Carbon, 2019 Abstract We present density functional theory (DFT) calculations of the electronic and magnetic properties of fluorine adatoms on a single side of a graphene monolayer. By extrapolating the results, the binding energy of a single fluorine adatom on graphene in the dilute limit is calculated.
Marsusi, F. +2 more
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An Overview of the Adaptive Robust DFT [PDF]
EURASIP Journal on Advances in Signal Processing, 2010 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Alexey A. Roenko +2 more
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Partition-DFT on the water dimer [PDF]
The Journal of Chemical Physics, 2017 As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium Cs-character to C2h-character as the distance between the two oxygen atoms of the dimer decreases below RO–O∼2.5 Å. For a range of RO–O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique ...
Gómez, Sara +3 more
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A General Pythonic Framework for DFT-in-DFT and WF-in-DFT Embedding
High-level quantum mechanical (QM) simulations provide accurate electronic information of chemical systems but scale unfavourably with system size, making calculations of applied systems challenging. Hierarchical quantum mechanics in quantum mechanics embedding (QM/QM) addresses this issue by localising the highly accurate electronic structure methods ...
Gabriel Bramley +4 more
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Some of the next articles are maybe not open access.
Proceedings International Test Conference 1997, 2002
Despite a substantial amount of prior work in design-for-testability (DFT) cost modeling, the decision whether or not and how to use DFT is still not an easy one. The problem is that the relationship between DFT benefits and costs are still far from being well understood.
Sichao Wei +4 more
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Despite a substantial amount of prior work in design-for-testability (DFT) cost modeling, the decision whether or not and how to use DFT is still not an easy one. The problem is that the relationship between DFT benefits and costs are still far from being well understood.
Sichao Wei +4 more
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DFT Aware Layout - Layout Aware DFT
14th Asian Test Symposium (ATS'05), 2005The era of the SOC and sub 100nm process technologies has created several new sets of challenges for the test engineer. One of these is the return to prominence of the effect of test infrastructure on the overall physical design of the device. This time it is not impact of logic overhead which is at the top of the list but the need for DFT to interact ...
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