Zobrazeno 1 - 10
of 406
pro vyhledávání: '"WASSERMAN, ADAM"'
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is a formall
Externí odkaz:
http://arxiv.org/abs/2309.04571
Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials. Kohn-Sham density
Externí odkaz:
http://arxiv.org/abs/2305.13545
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
Autor:
Zhang, Kui, Wasserman, Adam
Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To perform t
Externí odkaz:
http://arxiv.org/abs/2203.05594
Autor:
Shi, Yuming, Wasserman, Adam
Inverse Kohn-Sham (iKS) problems are needed to fully understand the one-to-one mapping between densities and potentials on which Density Functional Theory is based. They are also important to advance computational schemes that rely on density-to-pote
Externí odkaz:
http://arxiv.org/abs/2103.04238
Quantum annealers are an alternative approach to quantum computing which make use of the adiabatic theorem to efficiently find the ground state of a physically realizable Hamiltonian. Such devices are currently commercially available and have been su
Externí odkaz:
http://arxiv.org/abs/2009.10779
The accuracy of charge-transfer excitation energies, solvatochromic shifts and other environmental effects calculated via various density embedding techniques depend critically on the approximations employed for the non-additive non-interacting kinet
Externí odkaz:
http://arxiv.org/abs/2002.00061
A truly isolated atom always has an integer number of electrons. If placed in contact with a far-away metallic reservoir, a {\em range} of metallic chemical potentials $\mu$ will lead to an identical number of electrons, $N$, on the atom. We formulat
Externí odkaz:
http://arxiv.org/abs/1903.02170
Autor:
Oueis, Yan, Wasserman, Adam
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in the inter
Externí odkaz:
http://arxiv.org/abs/1809.09784
The ground-state energy and density of four low-energy conformations of the formic acid dimer were calculated via Partition Density Functional Theory (PDFT). The differences between isolated and PDFT monomer densities display similar deformation patt
Externí odkaz:
http://arxiv.org/abs/1809.08906