Danil Kaliakin
- Implicit solvent sample-based quantum diagonalization
2025/02/14 by Danil Kaliakin, Akhil Shajan, Kaliakin, Danil +5 · 9 citations
Chemistry · Physics and Astronomy · #FOS: Physical sciences #Molecular spectroscopy and chirality #Quantum Physics (quant-ph) #Spectroscopy and Quantum Chemical Studies
- Towards quantum-centric simulations of extended molecules: sample-based quantum diagonalization enhanced with density matrix embedding theory
2024/11/15 by Akhil Shajan, Danil Kaliakin, Shajan, Akhil +21 · 3 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Quantum Physics (quant-ph) #Quantum and electron transport phenomena #Spectroscopy and Quantum Chemical Studies
- Molecular Quantum Computations on a Protein
2025/12/18 by Akhil Shajan, Danil Kaliakin, Shajan, Akhil +17 · 2 citations
Physics and Astronomy · Biochemistry, Genetics and Molecular Biology · Computer Science · #Advanced Chemical Physics Studies #Protein Structure and Dynamics #Quantum Computing Algorithms and Architecture
- Quantum-Centric Geometry Optimization with Wave-Function-Based Embedding
2026/07/17 by Danil Kaliakin, Akhil Shajan, Fangchun Liang +2
#quant-ph #physics.chem-ph
- Quantum Computing Enabled ab initio Molecular Dynamics Simulations
2026/07/30 by Susanta Das, Subhamoy Bhowmik, Zhen Li +5
Physics and Astronomy · #physics.chem-ph #quant-ph