Zobrazeno 1 - 10
of 620
pro vyhledávání: '"Burke, Kieron"'
DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as $GW$) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange-correlation of DFT directly
Externí odkaz:
http://arxiv.org/abs/2403.03364
The non-relativistic large-$Z$ expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works report results of fitting the terms beyond the dominant term, given b
Externí odkaz:
http://arxiv.org/abs/2310.03982
Using the methodology of conditional-probability density functional theory, and several mild assumptions, we calculate the temperature-dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). This numerically-defined t
Externí odkaz:
http://arxiv.org/abs/2308.03319
Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the errors due to
Externí odkaz:
http://arxiv.org/abs/2307.10734
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT and illustr
Externí odkaz:
http://arxiv.org/abs/2307.00187
Using principles of asymptotic analysis, we derive the exact leading corrections to the Thomas-Fermi kinetic energy approximation for Kohn-Sham electrons for slabs. This asymptotic expansion approximation includes crucial quantum oscillations missed
Externí odkaz:
http://arxiv.org/abs/2304.11115
Autor:
Pederson, Ryan, Burke, Kieron
Exact conditions have long been used to guide the construction of density functional approximations. But hundreds of empirical-based approximations tailored for chemistry are in use, many of which neglect these conditions in their design. We analyze
Externí odkaz:
http://arxiv.org/abs/2303.01766
Autor:
Crisostomo, Steven, Pederson, Ryan, Kozlowski, John, Kalita, Bhupalee, Cancio, Antonio C., Datchev, Kiril, Wasserman, Adam, Song, Suhwan, Burke, Kieron
We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and why progress toward resolving them would help those doing computations
Externí odkaz:
http://arxiv.org/abs/2207.05794
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all its phase
Externí odkaz:
http://arxiv.org/abs/2207.04169
The Hartree-Fock (HF) approximation has been an important tool for quantum-chemical calculations since its earliest appearance in the late 1920s, and remains the starting point of most single-reference methods in use today. Intuition suggests that th
Externí odkaz:
http://arxiv.org/abs/2206.11372