MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
and Ruzsinszky, Adrienn and Csonka, Gábor I
9 Pith papers cite this work. Polarity classification is still indexing.
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UNVERDICTED 9representative citing papers
CsCr3Sb5's 4x1 CDW state features antiferromagnetic Cr dimers whose fluctuations may mediate superconductivity.
Epitaxial DyTe_{2-δ} films on MgO show a Te-deficiency supercell attributed via DFT to Fermi surface nesting that periodically occupies the Te square net and opens a gap.
Synthetic pre-training on ML-generated tensor data followed by fine-tuning on ground-truth calculations improves data efficiency for graph models of solid-state NMR parameters when the pre-training and fine-tuning domains match.
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
Tensile strain boosts Li+ diffusivity in Li3YCl6 while compressive strain reduces it, but the critical temperature separating 1D hopping from 3D cooperative diffusion remains unchanged.
DFT predicts phase transitions in BaSnF4 at 10 GPa and 32 GPa; the first is confirmed experimentally while the second is supported by indirect signatures.
Atomically thin BiTe exhibits high third-order nonlinear susceptibility that enables proposed all-photonic isolators, converters, and logic gates.
DFT calculations on As-doped MoS2 monolayers find defect-induced midgap states and Fermi level shifts that produce p-type behavior for most substitutions and n-type for interstitial As, with suggested uses in photovoltaics and FETs.
citing papers explorer
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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Antiferromagnetic Dimers in the Parent Phase of a Correlated Kagome Superconductor
CsCr3Sb5's 4x1 CDW state features antiferromagnetic Cr dimers whose fluctuations may mediate superconductivity.
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Synthetic pre-training of graph-network models for predicting solid-state NMR parameters
Synthetic pre-training on ML-generated tensor data followed by fine-tuning on ground-truth calculations improves data efficiency for graph models of solid-state NMR parameters when the pre-training and fine-tuning domains match.
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Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber Zn$_3$P$_2$: Regulating $p$-type Conductivity through Growth and Annealing Conditions
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
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Strain-Dependent Ionic Transport in Li3YCl6 Solid Electrolytes
Tensile strain boosts Li+ diffusivity in Li3YCl6 while compressive strain reduces it, but the critical temperature separating 1D hopping from 3D cooperative diffusion remains unchanged.
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Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4
DFT predicts phase transitions in BaSnF4 at 10 GPa and 32 GPa; the first is confirmed experimentally while the second is supported by indirect signatures.
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Atomically-Thin Tsumoite (BiTe) based All-Photonic-Isolator, Information Converter, and Logic-Gate
Atomically thin BiTe exhibits high third-order nonlinear susceptibility that enables proposed all-photonic isolators, converters, and logic gates.
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First-principles study of the impact of As doping on the structural and electronic properties of MoS$_2$ monolayer
DFT calculations on As-doped MoS2 monolayers find defect-induced midgap states and Fermi level shifts that produce p-type behavior for most substitutions and n-type for interstitial As, with suggested uses in photovoltaics and FETs.