382 citations · 824 across the 16 of their papers we have counts for
17 papers
Physics-Constrained Hardware-Efficient Ansatz on Quantum Computers that is Universal, Systematically Improvable, and Size-consistent
Xiaoxiao Xiao, Hewang Zhao, Jiajun Ren +2
Variational wavefunction ansätze are at the heart of solving quantum many-body problems in physics and chemistry. Previous designs of hardware-efficient ansatz (HEA) on quantum com…
Fewest-Switches Surface Hopping with Long Short-Term Memory Networks
Diandong Tang, Luyang Jia, Lin Shen +1
The mixed quantum-classical dynamical simulation is essential to study nonadiabatic phenomena in photophysics and photochemistry. In recent years, many machine learning models have…
Variational Quantum Computation of Molecular Linear Response Properties on a Superconducting Quantum Processor
Kaixuan Huang, Xiaoxia Cai, Hao Li +12
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computati…
The color center singlet state of oxygen vacancies in TiO
Ji Chen, Nikolay A. Bogdanov, Denis Usvyat +3
Oxygen vacancies are ubiquitous in TiO and play key roles in catalysis and magnetism applications.Despite being extensively investigated, the electronic structure of oxygen vac…
Microcanonical Tunneling Rates from Density-of-States Instanton Theory
Wei Fang, Pierre Winter, Jeremy O. Richardson
Semiclassical instanton theory is a form of quantum transition-state theory which can be applied to computing thermal reaction rates for complex molecular systems including quantum…
Quantum computation of molecular response properties
Xiaoxia Cai, Wei-Hai Fang, Heng Fan +1
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with wi…
Revisiting nuclear tunnelling in the aqueous ferrous-ferric electron transfer
Wei Fang, Rhiannon A. Zarotiadis, Jeremy O. Richardson
The aqueous ferrous-ferric system provides a classic example of an electron-transfer process in solution. There has been a long standing argument spanning more than three decades a…
Nonadiabatic quantum transition-state theory in the golden-rule limit. II. Overcoming the pitfalls of the saddle-point and semiclassical approximations
Wei Fang, Manish J. Thapa, Jeremy O. Richardson
We describe a path-integral molecular dynamics implementation of our recently developed golden-rule quantum transition-state theory (GR-QTST). The method is applied to compute the…
The quantum nature of hydrogen
Wei Fang, Ji Chen, Yexin Feng +2
Hydrogen is the most abundant element in the universe. It is also the lightest and as such the most quantum of the elements, in the sense that quantum tunnelling, quantum delocalis…
Nonadiabatic quantum transition-state theory in the golden-rule limit. I. Theory and application to model systems
Manish J. Thapa, Wei Fang, Jeremy O. Richardson
We propose a new quantum transition-state theory for calculating Fermi's golden-rule rates in complex multidimensional systems. This method is able to account for the nuclear quant…
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…
Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals
W. Fang, J. O. Richardson, J. Chen +2
Hydrogen diffusion on metals exhibits rich quantum behavior, which is not yet fully understood. Using simulations, we show that many hydrogen diffusion barriers can be categorized…
Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Honeycomb Crystals
Yexin Feng, Ji Chen, Wei Fang +3
Recent experiments have triggered a debate about the ability of protons to transfer through individual layers of graphene and hexagonal boron nitride (h-BN). However, calculations…
Stability of Complex Biomolecular Structures: Vander Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects
Mariana Rossi, Wei Fang, Angelos Michaelides
Biomolecules are complex systems stabilized by a delicate balance of weak interactions, making it important to assess all energetic contributions in an accurate manner. However, it…
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs
Wei Fang, Ji Chen, Mariana Rossi +3
Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we…
Collective dynamics and entanglement of two atoms embedded into negative index material
Wei Fang, Gao-xiang Li, Zbigniew Ficek
We study the dynamics of two two-level atoms embedded near to the interface of paired meta-material slabs, one of negative permeability and the other of negative permittivity. The…
Full Investigation on the Dynamics of Power-Law Kinetic Quintessence
Wei Fang, Hong Tu, Ying Li +2
We give a full investigation on the dynamics of power-law kinetic quintessence by considering the potential related parameter () as a…