Cover Image

Finite-Temperature Thermally-Assisted-Occupation Density Functional Theory, Ab Initio Molecular Dynamics, and Quantum Mechanics/Molecular Mechanics Methods

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Li, Shaozhi, Chai, Jeng-Da
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Strongly Correlated Electrons Computational Physics Quantum Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Ab Initio Random Matrix Theory of Molecular Electronic Structure
by: Tao, Zhen, et al.
Published: (2026)

Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware
by: Dobrautz, Werner, et al.
Published: (2023)

The New Resonating Valence Bond Method for Ab-Initio Electronic Simulations
by: Sorella, Sandro, et al.
Published: (2013)

Towards Quantum Simulation of Non-Markovian Open Quantum Dynamics: A Universal and Compact Theory
by: Li, Xiang, et al.
Published: (2024)

Extracting Many-Body Quantum Resources within One-Body Reduced Density Matrix Functional Theory
by: Benavides-Riveros, Carlos L., et al.
Published: (2023)

Towards Efficient Quantum Computation of Molecular Ground State Energies using Bayesian Optimization with Priors over Surface Topology
by: Sorourifar, Farshud, et al.
Published: (2024)

Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit
by: Zhang, Jinghong, et al.
Published: (2026)

Quantum Information-Assisted Complete Active Space Optimization (QICAS)
by: Ding, Lexin, et al.
Published: (2023)

Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting
by: Yang, Junjie, et al.
Published: (2026)

Enhanced Krylov Methods for Molecular Hamiltonians: Reduced Memory Cost and Complexity Scaling via Tensor Hypercontraction
by: Wang, Yu, et al.
Published: (2024)

Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
by: Chai, Ziwei, et al.
Published: (2024)

Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
by: Wang, Yu-Yang, et al.
Published: (2024)

Multiscale Embedding for Quantum Computing
by: Weisburn, Leah P., et al.
Published: (2024)

Quantum chemistry, classical heuristics, and quantum advantage
by: Chan, Garnet Kin-Lic
Published: (2024)

Precise Quantum Chemistry calculations with few Slater Determinants
by: Giuliani, Clemens, et al.
Published: (2025)

Bayesian Optimization Priors for Efficient Variational Quantum Algorithms
by: Sorourifar, Farshud, et al.
Published: (2024)

Exact and Tunable Quantum Krylov Subspaces via Unitary Decomposition
by: Asthana, Ayush
Published: (2025)

Mixed Quantum-Classical Methods for Polaron Spectral Functions
by: Nguyen, Haimi, et al.
Published: (2025)

Excitation Amplitude Sampling for Low Variance Electronic Structure on Quantum Computers
by: Lenihan, Connor, et al.
Published: (2025)

Hybrid Quantum-Classical Simulations of Graphene Analogues: Adsorption Energetics Beyond DFT
by: Rayabharam, Archith, et al.
Published: (2025)

Cyclic Variational Quantum Eigensolver: Escaping Barren Plateaus through Staircase Descent
by: Zhang, Hao, et al.
Published: (2025)

Efficient Auxiliary-Field Quantum Monte Carlo using Isometric Tensor Hypercontraction
by: Luo, Maxine, et al.
Published: (2026)

QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
by: Szenes, Kalman, et al.
Published: (2025)

Contextual Subspace Auxiliary-Field Quantum Monte Carlo: Improved bias with reduced quantum resources
by: Kiser, Matthew, et al.
Published: (2024)

Quantum Many-Body Linear Algebra, Hamiltonian Moments, and a Coupled Cluster Inspired Framework
by: Ai, Yuhang, et al.
Published: (2025)

Compactifying the Electronic Wavefunction II: Quantum Estimators for Spin-Coupled Generalized Valence Bond Wavefunctions Applied to H4
by: Gabrielly, Bruna
Published: (2026)

Towards Excitations and Dynamical Quantities in Correlated Lattices with Density Matrix Embedding Theory
by: Li, Shuoxue, et al.
Published: (2025)

Metal-Insulator Transition described by Natural Orbital Functional Theory
by: Lew-Yee, Juan Felipe Huan, et al.
Published: (2025)

pyTTN: An Open Source Toolbox for Open and Closed System Quantum Dynamics Simulations Using Tree Tensor Networks
by: Lindoy, Lachlan P, et al.
Published: (2025)

Minimally Entangled Typical Thermal States for Classical and Quantum Simulation of 1+1-Dimensional $\mathbb Z_2$ Lattice Gauge Theory at Finite Temperature and Density
by: Chen, I-Chi, et al.
Published: (2024)

Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
by: Magnusson, Erika, et al.
Published: (2024)

Role of Kinetic Exchange and Coulomb Interaction in Bonding of Hydrogen Molecular Systems and Excited States
by: Hendzel, Maciej, et al.
Published: (2024)

Generalized many-body perturbation theory for the electron correlation energy: multi-reference random phase approximation via diagrammatic resummation
by: Wang, Yuqi, et al.
Published: (2024)

Simple Fermionic backflow states via a systematically improvable tensor decomposition
by: Bortone, Massimo, et al.
Published: (2024)

Refining the weighted subspace-search variational quantum eigensolver: compression of ansätze into a single pure state and optimization of weights
by: Hong, Cheng-Lin, et al.
Published: (2023)

Beyond MP2 initialization for unitary coupled cluster quantum circuits
by: Hirsbrunner, Mark R., et al.
Published: (2023)

Initial state preparation for quantum chemistry on quantum computers
by: Fomichev, Stepan, et al.
Published: (2023)

Surrogate optimization of variational quantum circuits
by: Gustafson, Erik J., et al.
Published: (2024)

Graph-based block-diagonalization of full configuration interaction Hamiltonian: H$_2$ chains study
by: Park, Hayun, et al.
Published: (2025)

A toolbox of spin-adapted generalized Pauli constraints
by: Liebert, Julia, et al.
Published: (2025)