Software

The computer programs and methods developed in our group are employed to address chemical challenges and solve complex problems.

TrajML

Trajectory-based machine learning for molecular dynamics
Ab initio molecular dynamics (AIMD) is computationally intensive. A trajectory-based machine learning (TrajML) approach is introduced to create force fields by learning from AIMD trajectories. A user-friendly MD machine learning package (TrajML MD) is developed for accurate simulation of complex systems using fewer resources than classical MD. | more information

MPn EnergyDensity

Møller–Plesset correlation energy density calculator
The Møller–Plesset correlation energy density calculator is a tool that computes the distribution of correlation energy in a molecular system based on Møller–Plesset perturbation theory. It provides insights into the spatial distribution of electronic correlation effects within the molecules. | more information

RTAna

Post-processing tool for RT-DFT
Combining real-time time-dependent density functional theory (RT-TDDFT) and ab initio molecular dynamics (AIMD) allows for a quantum mechanical description of Raman scattering in periodic systems, with two equivalent approaches to calculate frequency-dependent polarizability, revealing finite temperature and solvation effects when compared to gas-phase molecules. | more information

DeepCV

Implementation of DAENN
DeepCV is a deep learning framework that utilizes a deep learning autoencoder neural network (DAENN) with the eXtended Social PeRmutation INvarianT (xSPRINT) nuclear representation and a customized loss function to efficiently learn collective variables (CVs) and reaction coordinates, successfully capturing slow-mode rare events and providing accurate free energy surfaces for chemical reactions. | more information

Implementations in major program packages

CP2K

CP2K is a versatile program for simulating solid-state, liquid, molecular, and biological systems. It excels in massively parallel electronic structure methods and advanced ab-initio molecular dynamics (AIMD) simulations. | more information

Turbomole

local, non-public version
TURBOMOLE is an international collaborative software project providing efficient tools for quantum chemical simulations, optimized for affordable hardware like multi-core workstations. Specializing in electronic structure methods, it excels in accuracy-cost ratio with features like density functional theory, GW-Bethe–Salpeter methods, and coupled-cluster methods, contributing to the development of fast algorithms over the past three decades. | more information

MOVIPAC

MOVIPAC is a parallelized software package for calculating vibrational spectra, including infrared, Raman, and Raman Optical Activity (ROA) spectra. It integrates SNF and AKIRA, emphasizing efficient parallelization for large molecules and offering subsystem approaches, such as Mode- and Intensity-Tracking, and the Cartesian Tensor Transfer Method for approximating the entire spectrum. | more information

PLUMED

local, non-public version
PLUMED, an open-source library, offers a versatile range of methods for enhanced-sampling algorithms, free-energy calculations, and data analysis in molecular dynamics simulations. Compatible with popular MD engines and analysis tools, it features a well-documented API accessible from multiple languages, promoting seamless integration with various community-used codes. | more information

Zagreb surface hopping code

local, non-public version
The module integrates Hamilton’s classical equation solution with a surface hopping approach into Quantics code, ensuring that Zagreb code benefits from all Quantics functionalities, including input definitions, Hamiltonian operator description, direct dynamics calculations, and parallel running. | more information