12k citations · 33.8k across the 125 of their papers we have counts for
4 papers · 2 filters
Chemical accuracy from small, system-adapted basis functions
Thomas E. Baker, Kieron Burke, Steven R. White
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditio…
Benchmarks and reliable DFT results for spin-crossover complexes
Suhwan Song, Min-Cheol Kim, Eunji Sim +3
DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and se…
Direct extraction of excitation energies from ensemble density-functional theory
Zeng-hui Yang, Aurora Pribram-Jones, Kieron Burke +1
A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals…
Warming Up Density Functional Theory
Justin C. Smith, Francisca Sagredo, Kieron Burke
Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 3…