Jong‐Kwon Ha

Symmetry conservation with Trotterization and Quantum Phase Estimation

Edith Leal-Sánchez, Fanny Vain, Jong‐Kwon Ha, Ryan J. MacDonell

Quantum algorithms for quantum chemistry and other many-body fermionic systems work by expressing the Hamiltonian in a basis of qubits and fragmenting the Hamiltonian into a sum of products of Pauli operators whose exponentials are easily encoded on a quantum device. Applying …

Towards direct dynamics simulation of photochemistry without the Born-Oppenheimer approximation

Jong‐Kwon Ha, Edith Leal-Sánchez, Ryan J. MacDonell

The simulation of photochemical reactions requires a quantum mechanical treatment of electronic and nuclear dynamics. Most simulation approaches use the Born-Oppenheimer (BO) approximation and calculations of nonadiabatic couplings to evolve a wavefunction on a set of BO electronic states. However, the use …

ca (code pays fourni par la source)

skmin-lab/unixmd: pyUNIxMD for Zenodo DOI

inseonglee, TaeInKim, skmin-lab, Daeho Han et autres

Version 1.0.0 release with Zenodo DOI

de (code pays fourni par la source)

skmin-lab/unixmd: pyUNIxMD for Zenodo DOI

inseonglee, TaeInKim, skmin-lab, Daeho Han et autres

Version 1.0.0 release with Zenodo DOI

de (code pays fourni par la source)

Unifying Decoherence and Phase Evolution in Mixed Quantum–Classical Dynamics through Exact Factorization

Jong‐Kwon Ha, Seong Ho Kim, Seung Kyu Min

We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear correlation terms from the exact coupled time-dependent Schrödinger equations is essential to recover both …

ca, kr (code pays fourni par la source)

Towards direct dynamics simulation of photochemistry without the Born-Oppenheimer approximation

Jong‐Kwon Ha, Edith Leal-Sánchez, Ryan J. MacDonell

The simulation of photochemical reactions requires a quantum mechanical treatment of electronic and nuclear dynamics. Most simulation approaches use the Born-Oppenheimer (BO) approximation and calculations of nonadiabatic couplings to evolve...

ca (code pays fourni par la source)

Author response for "Analog Quantum Simulation of Coupled Electron-Nuclear Dynamics in Molecules"

Jong‐Kwon Ha, Ryan J. MacDonell

Author response for "Analog Quantum Simulation of Coupled Electron-Nuclear Dynamics in Molecules"

Jong‐Kwon Ha, Ryan J. MacDonell

Author response for "Analog Quantum Simulation of Coupled Electron-Nuclear Dynamics in Molecules"

Jong‐Kwon Ha, Ryan J. MacDonell

Rapid and precise synthesis of acrylic polymers driven by visible light

Changhoon Yu, Jong‐Kwon Ha, Min-Cheol Park, Jungwook Lee et autres

= 1.02) and minimal dead chains (<2%). This work offers a scalable, energy-efficient route to precision polymers and advances the mechanistic understanding of controlled radical processes for next-generation materials.

kr, au (code pays fourni par la source)

Analog quantum simulation of coupled electron-nuclear dynamics in molecules

Jong‐Kwon Ha, Ryan J. MacDonell

without the separation of electrons and nuclei, by mapping the molecular Hamiltonian to a device with coupled qubits and bosonic modes. We perform a proof-of-principle emulation of our ansatz using a single-mode model system which represents vibronic dynamics of chemical systems, such …

ca (code pays fourni par la source)

Analog Quantum Simulation of Coupled Electron-Nuclear Dynamics in Molecules

Jong‐Kwon Ha, Ryan J. MacDonell

Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or involve the Born-Oppenheimer (BO) approximation and pre-calculation of electronic states on classical computers. …