Related papers: Improved initial guess for minimum energy path cal…
The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PySCF package for medium-sized molecular systems. Our approach…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
Infinitesimal electric and magnetic dipoles are widely used as an equivalent radiating source model. In this paper, an improved method for dipole extraction from magnitude-only electromagnetic-field data based on genetic algorithm and…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
A method is reported for a simple, yet reliable, calculation of electron inelastic mean free paths in condensed phase insulating and conducting materials, from the very low energies of hot electrons up to the high energies characteristic of…
A kink-based path integral method, previously applied to atomic systems, is modified and used to study molecular systems. The method allows the simultaneous evolution of atomic and electronic degrees of freedom. Results for CH$_4 $, NH$_3…
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…
The Chain-of-states(CoS) methods like nudge elastic band(NEB) method can be used to determine the minimum energy path (MEP) and transition state (TS) between two end local minima. However, the CoS methods are inefficient for difficult cases…
It has become clear in recent years that the configuration space of the nuclear Skyrme model has, in each topological class, many almost degenerate local energy minima and that the number of such minima grows with the degree (or baryon…
We revisit the classic task of finding the shortest tour of $n$ points in $d$-dimensional Euclidean space, for any fixed constant $d \geq 2$. We determine the optimal dependence on $\varepsilon$ in the running time of an algorithm that…
Understanding transition pathways between two meta-stable states of a molecular system is crucial to advance drug discovery and material design. However, unbiased molecular dynamics (MD) simulations are computationally infeasible because of…
The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete…
We present a modified version of the nudged elastic band (NEB) algorithm to find minimum energy paths con-necting two known configurations. We show that replacing the harmonic band-energy term with a discretized version of the…
Preliminary mission design requires an efficient and accurate approximation to the low-thrust rendezvous trajectories, which might be generally three-dimensional and involve multiple revolutions. In this paper, a new shaping method using…
This work is devoted to studying dynamic interpolation for obstacle avoidance. This is a problem that consists of minimizing a suitable energy functional among a set of admissible curves subject to some interpolation conditions. The given…
The formation of H$^{3+}$ from ethane, propane, and butane dications was investigated with time-dependent density-functional theory (TDDFT) simulations. This approach offers the benefit of simultaneously addressing nuclear and electronic…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Flow matching trains a neural velocity field by regression against a target velocity associated with a prescribed probability path connecting a simple initial distribution to the data distribution. A central design choice is the path…
We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio non-adiabatic dynamics methods. Our approach is based upon…