Kavli Affiliate: Birgitta Whaley | First 5 Authors: Oskar Leimkuhler, K. Birgitta Whaley, , , | Summary: We introduce a hybrid quantum-classical eigenvalue solver that constructs a wavefunction ansatz from a linear combination of matrix product states in rotated orbital bases, enabling the characterization of chemical ground states that are not subject to the constraint […]
Kavli Affiliate: Birgitta Whaley | First 5 Authors: Oskar Leimkuhler, K. Birgitta Whaley, , , | Summary: Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce a hybrid quantum-classical eigenvalue solver […]
Kavli Affiliate: Birgitta Whaley | First 5 Authors: Avijit Shee, Fabian M. Faulstich, Birgitta Whaley, Lin Lin, Martin Head-Gordon | Summary: We develop a static quantum embedding scheme, utilizing projection equations to solve coupled cluster (CC) amplitudes. To reduce the computational cost (for example, of a large basis set calculation), we solve the local fragment […]
Kavli Affiliate: Birgitta Whaley | First 5 Authors: Avijit Shee, Fabian M. Faulstich, Birgitta Whaley, Lin Lin, Martin Head-Gordon | Summary: We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the […]
Kavli Affiliate: Xiang Zhang | First 5 Authors: Xiang Zhang, Khatoon Khedri, Reza Rawassizadeh, , | Summary: Large Language Models (LLMs) can automate or substitute different types of tasks in the software engineering process. This study evaluates the resource utilization and accuracy of LLM in interpreting and executing natural language queries against traditional SQL within […]
Kavli Affiliate: Irfan Siddiqi | First 5 Authors: Alex H. Rubin, Brian Marinelli, Victoria A. Norman, Zainab Rizvi, Ashlyn D. Burch | Summary: A leading application of quantum computers is the efficient simulation of large unitary quantum systems. Extending this advantage to the study of open Cavity Quantum Electrodynamics (CQED) systems could enable the use […]
Kavli Affiliate: Irfan Siddiqi | First 5 Authors: Alex H. Rubin, Brian Marinelli, Victoria A. Norman, Zainab Rizvi, Ashlyn D. Burch | Summary: A leading application of quantum computers is the efficient simulation of large unitary quantum systems. Extending this advantage to the study of open Cavity Quantum Electrodynamics (CQED) systems could enable the use […]
Kavli Affiliate: David T. Limmer | First 5 Authors: Sophia B. Betzler, Daewon Lee, Sam Oaks-Leaf, Colin Ophus, Lin-Wang Wang | Summary: Strain at interfaces may profoundly impact the microstructure and properties of materials; thus, it is a major consideration when designing and engineering materials. Dislocation formation is a commonly known mechanism to release mismatch […]
Kavli Affiliate: David T. Limmer | First 5 Authors: Daewon Lee, Sam Oaks-Leaf, Sophia B. Betzler, Yifeng Shi, Siyu Zhou | Summary: Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the atomic scale has been a […]
Kavli Affiliate: Birgitta Whaley | First 5 Authors: Tyler Kharazi, Torin F. Stetina, Liwen Ko, Guang Hao Low, K. Birgitta Whaley | Summary: We develop and analyze a fault-tolerant quantum algorithm for computing $n$-th order response properties necessary for analysis of non-linear spectroscopies of molecular and condensed phase systems. We use a semi-classical description in […]