Condensed‐Phase Quantum Chemistry
Molecular quantum chemistry has seen enormous progress in the last few decades thanks
to more advanced and sophisticated numerical techniques and computing power. Following …
to more advanced and sophisticated numerical techniques and computing power. Following …
A general framework for active space embedding methods with applications in quantum computing
We developed a general framework for hybrid quantum-classical computing of molecular
and periodic embedding approaches based on an orbital space separation of the fragment …
and periodic embedding approaches based on an orbital space separation of the fragment …
Multi-GPU RI-HF Energies and Analytic Gradients─ Toward High-Throughput Ab Initio Molecular Dynamics
This article presents an optimized algorithm and implementation for calculating resolution-of-
the-identity Hartree–Fock (RI-HF) energies and analytic gradients using multiple graphics …
the-identity Hartree–Fock (RI-HF) energies and analytic gradients using multiple graphics …
The Staggered Mesh Method: Accurate Exact Exchange Toward the Thermodynamic Limit for Solids
In periodic systems, the Hartree–Fock (HF) exchange energy exhibits the slowest
convergence of all HF energy components as the system size approaches the …
convergence of all HF energy components as the system size approaches the …
The role of the exact Hartree–Fock exchange in the investigation of defects in crystalline systems
The role of the exact Hartree–Fock (HF) exchange in determining the band gap and other
properties of defects in crystalline solids is investigated. Two defects in diamond, VHd1 and …
properties of defects in crystalline solids is investigated. Two defects in diamond, VHd1 and …
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio
electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing …
electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing …
Efficient hybrid-functional-based force and stress calculations for periodic systems with thousands of atoms
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress
contributions derived from the exact-exchange energy, a key component in hybrid functional …
contributions derived from the exact-exchange energy, a key component in hybrid functional …