155 citations · 187 across the 5 of their papers we have counts for
6 papers
Quantum-Computing Self-Consistent Kohn-Sham DFT: Plane-Wave-Orthonormalized Orbitals with a Dual-Basis Quantum Eigensolver
Lazaro Calderin
We present a first-quantization, all-electron, full-potential Kohn-Sham density functional theory method for quantum computers, based on a classically optimized quantum-circuit eig…
Quantum-Classical Auxiliary Field Quantum Monte Carlo with Matchgate Shadows on Trapped Ion Quantum Computers
Luning Zhao, Joshua J. Goings, Willie Aboumrad +38
We demonstrate an end-to-end workflow to model chemical reaction barriers with the quantum-classical auxiliary field quantum Monte Carlo (QC-AFQMC) algorithm with quantum tomograph…
Fully Consistent Density Functional Theory Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen
Joshua Hinz, Valentin V. Karasiev, S. X. Hu +4
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamic…
The importance of finite-temperature exchange-correlation for warm dense matter calculations
Valentin V. Karasiev, Lázaro Calderín, S. B. Trickey
Effects of explicit temperature dependence in the exchange-correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. T…
Scaling Invariance of Density Functionals
Lázaro Calderín
Based on the homogeneity () and invariance () properties of a functional of the electron density under uniform scaling of the coordinates…
Scaling of the known exact explicit forms of the non-interacting kinetic-energy density functional
Lázaro Calderín
It has been previously proven that the Kohn-Sham kinetic energy functional scales homogeneusly under generalized coordinate scaling, in a way that is obeyed by the von Weizäcker fu…