123 citations · 934 across the 35 of their papers we have counts for
36 papers
Emergent Noncollinearity and Near-Degenerate Magnetic Superlattices in AT6X6 Kagome Metals
Weiyi Xia, Wei-Shen Tee, Peter Minch +3
Ferromagnetic AT6X6 Kagome compounds are a popular class of systems in which quantum magnetism with topological features has been observed. These systems allow easy chemical substi…
Alchemical thermodynamic integration for ab initio free-energy calculations in solutions
Liangrui Wei, Feng Zhang, Renata M. Wentzcovitch +2
We develop an alchemical thermodynamic integration scheme that couples ab initio force calculators on the fly during Monte Carlo and molecular dynamics simulations. The implementat…
Ab initio superionic-liquid phase diagram of Fe1-xOx under Earth's inner core conditions
Zepeng Wu, Chen Gao, Feng Zhang +4
The superionic state is a phase of matter in which liquid-like ionic mobility coexists with a solid crystalline lattice. Recently identified in Earth's inner core (IC), this state…
Unveiling the effect of Ni on the formation and structure of Earth's inner core
Yang Sun, Mikhail I. Mendelev, Feng Zhang +5
Ni is the second most abundant element in the Earth's core. Yet, its effects on the inner core's structure and formation process are usually disregarded because of its electronic a…
Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening
Feng Zheng, Yang Sun, Renhai Wang +7
Boron carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B 107, 014508 (2023)], we identified a new conventional su…
Structural prediction of Fe-Mg-O compounds at Super-Earth's pressures
Yimei Fang, Yang Sun, Renhai Wang +6
Terrestrial exoplanets are of great interest for being simultaneously similar to and different from Earth. Their compositions are likely comparable to those of solar-terrestrial ob…
Ab-initio Simulations of Coherent Phonon-Induced Pumping of Carriers in Zirconium Pentatelluride
Tao Jiang, Peter P. Orth, Liang Luo +7
Laser-driven coherent phonons can act as modulated strain fields and modify the adiabatic ground state topology of quantum materials. Here we use time-dependent first-principles an…
Effect of nitrogen doping and pressure on the stability of LuH
Yang Sun, Feng Zhang, Shunqing Wu +2
The report on the near-ambient superconductivity in a nitrogen-doped lutetium hydride has stimulated great interest in this material (Dasenbrock-Gammon et al. 2023). While its supe…
Benchmarks and results of the two-band Hubbard model from the Gutzwiller conjugate gradient minimization theory
Zhuo Ye, Feng Zhang, Yong-Xin Yao +2
Ground-state properties, such as energies and double occupancies, of a one-dimensional two-band Hubbard model are calculated using a first principles Gutzwiller conjugate gradient…
High-throughput screening of strong electron-phonon couplings in ternary metal diborides
Renhai Wang, Yang Sun, Feng Zhang +7
We perform a high-throughput screening on phonon-mediated superconductivity in ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 groun…
Electron-phonon coupling strength from ab initio frozen-phonon approach
Yang Sun, Feng Zhang, Cai-Zhuang Wang +3
We propose a fast method for high-throughput screening of potential superconducting materials. The method is based on calculating metallic screening of zone-center phonon modes, wh…
Ab initio melting temperatures of bcc and hcp iron under the Earth's inner core condition
Yang Sun, Mikhail I. Mendelev, Feng Zhang +5
There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodyna…
Structure and motifs of iron oxides from 1 to 3 TPa
Feng Zheng, Yang Sun, Renhai Wang +7
Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases…
Iron-rich Fe-O compounds with closest-packed layers at core pressures
Jin Liu, Yang Sun, Chaojia Lv +7
Oxygen solubility in solid iron is extremely low, even at high pressures and temperatures. Thus far, no Fe-O compounds between Fe and FeO endmembers have been reported experimental…
Two-step nucleation of the Earth's inner core
Yang Sun, Feng Zhang, Mikhail I. Mendelev +2
It has long been assumed the Earth's solid inner core started to grow when molten iron cooled to its melting point. However, the nucleation mechanism, which is a necessary step of…
Adaptive variational quantum eigensolvers for highly excited states
Feng Zhang, Niladri Gomes, Yongxin Yao +2
Highly excited states of quantum many-body systems are central objects in the study of quantum dynamics and thermalization that challenge classical computational methods due to the…
Adaptive Variational Quantum Imaginary Time Evolution Approach for Ground State Preparation
Niladri Gomes, Anirban Mukherjee, Feng Zhang +5
An adaptive variational quantum imaginary time evolution (AVQITE) approach is introduced that yields efficient representations of ground states for interacting Hamiltonians on near…
Adaptive Variational Quantum Dynamics Simulations
Yong-Xin Yao, Niladri Gomes, Feng Zhang +4
We propose a general-purpose, self-adaptive approach to construct variational wavefunction ansätze for highly accurate quantum dynamics simulations based on McLachlan's variational…
Shallow-circuit variational quantum eigensolver based on symmetry-inspired Hilbert space partitioning for quantum chemical calculations
Feng Zhang, Niladri Gomes, Noah F. Berthusen +4
Development of resource-friendly quantum algorithms remains highly desirable for noisy intermediate-scale quantum computing. Based on the variational quantum eigensolver (VQE) with…
Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model
Shang Ren, Yang Sun, Feng Zhang +3
A first principle prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary syste…
Efficient step-merged quantum imaginary time evolution algorithm for quantum chemistry
Niladri Gomes, Feng Zhang, Noah F. Berthusen +4
We develop a resource efficient step-merged quantum imaginary time evolution approach (smQITE) to solve for the ground state of a Hamiltonian on quantum computers. This heuristic m…
Ground state properties of one-dimensional and two-dimensional Hubbard model from Gutzwiller conjugate gradient minimization theory
Zhuo Ye, Feng Zhang, Yong-Xin Yao +2
We introduce Gutzwiller conjugate gradient minimization (GCGM) theory, an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. GCGM use…
Gutzwiller Hybrid Quantum-Classical Computing Approach for Correlated Materials
Yongxin Yao, Feng Zhang, Cai-Zhuang Wang +2
Rapid progress in noisy intermediate-scale quantum (NISQ) computing technology has led to the development of novel resource-efficient hybrid quantum-classical algorithms, such as t…
Predicting Complex Relaxation Processes in Metallic Glass
Yang Sun, Si-Xu Peng, Qun Yang +5
Relaxation processes significantly influence the properties of glass materials. However, understanding their specific origins is difficult, even more challenging is to forecast the…