Harmonic-oscillator-referenced ring-polymer molecular dynamics. I. Practical computation of correlation functions [0.03%]
谐振子参考环状聚合物分子动力学理论（I）：相关函数的实用计算方法研究
Haobin Wang
Haobin Wang
We present a practical formulation of harmonic-oscillator-referenced ring-polymer molecular dynamics (RPMD) for the calculation of linear and nonlinear real-time correlation functions under quantum statistical conditions. The method is form...
Nguyen Thien Phuc Tu,Christopher N Rowley
Nguyen Thien Phuc Tu
Machine-learning interatomic potentials (MLIPs) trained by directly learning the total interatomic interaction energies can suffer from limited transferability, unphysical behavior beyond a finite cutoff, and large errors for out-of-distrib...
Harmonic-oscillator-referenced ring-polymer molecular dynamics. II. Theoretical foundations of reference-modified dynamics and Gaussian reconstruction [0.03%]
谐振子参考环聚合并分子动力学法．Ⅱ．修正参考和高斯重构的理论基础
Haobin Wang
Haobin Wang
The Paper I [H. Wang, J. Chem. Phys. 165, ■ (2026)] introduced harmonic-oscillator-referenced ring-polymer molecular dynamics (HO-RPMD) as a practical framework for approximately computing linear and nonlinear real-time quantum correlation...
Variational adaptive Gaussian decomposition: Scalable quadrature-free time-sliced thawed Gaussian dynamics [0.03%]
变分自适应高斯分解：无求积、可扩展的时间切片化冻结高斯动力学
Rahul Sharma,Amartya Bose
Rahul Sharma
Time-slicing has emerged as a strategy for incorporating semiclassical propagation into real-time path integral formulation and recovering full quantum dynamics. A central step is the decomposition of a time-evolved wave function into a sup...
NOPT: Quantum chemistry package for multireference perturbation theory calculations and its non-orthogonal extensions [0.03%]
NOPT程序包：多参考微扰理论及非正交拓展计算
Ilya O Glebov,Vladimir V Poddubnyy,Daniil Khokhlov et al.
Ilya O Glebov et al.
NOPT is an ab initio package for calculations using Non-Orthogonal methods and multireference Perturbation Theory. It can be used both as a ready-to-use quantum chemistry program and as an open-source system for modifying existing methods a...
Josu Egea-Carro,Salvador Mafe,Michael Levin et al.
Josu Egea-Carro et al.
We theoretically explore how microRNAs (miRNAs) can modulate the expression of ion channel proteins and the resulting cell membrane potentials in multicellular aggregates. To this end, we simulate the spatiotemporal regionalizations that ch...
Enhanced oxygen evolution reaction via the tunability of spin and electronic states in a flexible van der Waals membranous catalyst [0.03%]
通过自旋和电子状态的可调性增强二维vdW膜催化剂中的氧气析出反应性能
Hang Xu,Mi Du,Yu Liu et al.
Hang Xu et al.
Perovskite transition metal oxide membranes with exact chemical composition and ordered lattice structures facilitate atomic-level catalytic mechanisms in diverse electrochemical processes, thus aiding in the development and design of poten...
Singlet fission spin dynamics from molecular structure: A modular computational pipeline [0.03%]
基于分子结构的单重裂变自旋动力学：模块化计算管道
Dominic M Jones,Thomas Macdonald,Timothy W Schmidt et al.
Dominic M Jones et al.
Singlet fission (SF), which has applications in areas ranging from solar energy to quantum information, relies critically on transitions within a multi-spin manifold. These transitions are driven by fluctuations in the spin-spin exchange in...
UV photodissociation rates and cross sections of the NaS molecule including diabatization and spin-orbit coupling [0.03%]
考虑双重点互变和自旋轨道耦合的NaS分子的紫外光解离速率与截面
Qinghui Wei,Di Liu,Bing Yan et al.
Qinghui Wei et al.
Based on previously reported high-accuracy electronic states of the ΛΣ presentation, we calculate the temperature-dependent photodissociation cross sections and rates of the NaS molecule in the ultraviolet region. The calculation includes...
Density functional theory predictions of derivative thermodynamic properties of a confined fluid [0.03%]
密度泛函理论预测限制流体的导数热力学性质
Gennady Y Gor,Geordy Jomon,Andrei L Kolesnikov
Gennady Y Gor
Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbon recovery from unconventional sources, or water desalination. Thermodynamic properties of fluids confined in na...