Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search [0.03%]
基于辅助场量子蒙特卡罗的核梯度及其在机器学习驱动的几何优化和过渡态搜索中的应用
Jo S Kurian,Ankit Mahajan,Sandeep Sharma
Jo S Kurian
In this article, we present a method for computing accurate and scalable nuclear forces within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) framework. Our approach leverages automatic differentiation of the energy functional to...
Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems" [0.03%]
对“大系统中的分子内聚类局部相关方法以及精确的远距成对修正”的勘误
Zhigang Ni,Yang Guo,Frank Neese et al.
Zhigang Ni et al.
Published Erratum
Journal of chemical theory and computation. 2026 Jul 1. DOI:10.1021/acs.jctc.6c01187 2026
Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy [0.03%]
基于耦合簇理论的晶格动力学的机器学习势函数
Sita Schönbauer,Johanna P Carbone,Fredrik Eriksson et al.
Sita Schönbauer et al.
We investigate machine-learned force fields (MLFFs) trained on approximate density functional theory (DFT) and coupled cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy an...
Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction [0.03%]
连续体/RRHO溶液热化学中系统性的分子复杂度依赖的熵误差：来源与修正
Aida Rebollar-Zepeda,Mirzam Carreon-Gonzalez,Leonardo Muñoz-Rugeles et al.
Aida Rebollar-Zepeda et al.
Continuum solvation models often reproduce standard solvation free energies accurately, but this does not ensure that solution-phase reaction free energies are thermodynamically consistent. In common workflows, continuum solvation terms are...
After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective [0.03%]
量子力学百年：走向建设性的观察中心视角
Timothy Stroschein,Markus Reiher
Timothy Stroschein
Quantum mechanics owes much of its extraordinary success to a Hilbertian program of mathematical formalization. Yet, the formalism remains poorly aligned with the practical limitations of computations in finite dimensions and under finite a...
Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds [0.03%]
采样量子对角化方法在拟合重氮类化合物光化学性质中的应用
Saurabh Shivpuje,Tanvi P Gujarati,Richard Van et al.
Saurabh Shivpuje et al.
Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, computationally modeling their reaction pathways remains challengi...
Continuous Information Descriptors for Electron Localization: Relativistic Spatial Responses, Nonadditivity, and Chemical Bonding [0.03%]
连续信息描述符在电子局域化方面的研究：相对论性空间响应、非加和性及化学键合
Kehang Liu,Qingzhen Zhu
Kehang Liu
Accurately simulating heavy elements requires resolving spatial electron density competitions often obscured by traditional scalar energy metrics. Using continuous information-theoretic descriptors, we evaluate the spin-free exact two-compo...
Determining Quantum Mechanical Methods Suitable for Quantitative Modeling of Hydrogen Atom Transfer by Halogen Atoms [0.03%]
确定定量描述卤原子氢原子转移的量子力学方法
Ching Ching Lam,K N Houk
Ching Ching Lam
Quantum mechanical methods for modeling hydrogen atom transfer by halogen reactions were systematically tested against experimental activation energies and regioselectivity data from modern synthetic organic reactions reported in the litera...
Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics [0.03%]
基于第一性原理和机器学习分子动力学预测分子和离子的溶剂化自由能
Junting Yu,Shuo-Hui Li,Ding Pan
Junting Yu
The solvation free energy (SFE) of molecules and ions is a fundamental property governing their solvation behavior and solubility. Molecular simulations offer a route to compute SFEs using alchemical free energy methods such as thermodynami...
Johannes Tölle,Marios-Petros Kitsaras,Andreas Irmler et al.
Johannes Tölle et al.
Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlation. While CC methods employ exponential wave function parame...