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Stochastic modeling has become a popular approach to quantify uncertainty in flows through heterogeneous porous media. The uncertainty in heterogeneous structure properties is often parameterized by a high-dimensional random variable. This…
Time series (TS) data are ubiquitous across various application areas, rendering time series forecasting (TSF) a fundamental task. With the astounding advances in large language models (LLMs), a variety of methods have been developed to…
We present a systematic and reliable methodology, termed hierarchical mean-field theory (HMFT), to study and predict the behavior of strongly coupled many-particle systems. HMFT is a simple approximation, based upon group theoretical…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
Quantum-dynamical full-dimensional (15D) calculations are reported for the protonated water dimer (H5O2+) using the multiconfiguration time-dependent Hartree (MCTDH) method. The dynamics is described by curvilinear coordinates. The…
We report on an implementation of the multiconfigurational time-dependent Hartree method (MCTDH) for spin-polarized fermions (MCTDHF). Our approach is based on a mapping for opera- tors in Fock space that allows a compact and efficient…
In this paper, we propose the MultiLevel Variational MultiScale (ML-VMS) method, a novel approach that seamlessly integrates a multilevel mesh strategy into the Variational Multiscale (VMS) framework. A key feature of the ML-VMS method is…
Machine learning force fields (MLFFs), which employ neural networks to map atomic structures to system energies, effectively combine the high accuracy of first-principles calculation with the computational efficiency of empirical force…
``$\Delta$-machine learning" refers to a machine learning approach to bring a property such as a potential energy surface (PES) based on low-level (LL) density functional theory (DFT) energies and gradients to close to a coupled cluster…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
Multivariate long-term time series forecasting (LTSF) supports critical applications such as traffic-flow management, solar-power scheduling, and electricity-transformer monitoring. The existing LTSF paradigms follow a three-stage pipeline…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
The multi-layer multiconfiguration time-dependent Hartree (ML-MCTDH) approach suffers from numerical instabilities whenever the wavefunction is weakly entangled. These instabilities arise from singularities in the equations of motion (EOMs)…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
We propose masked particle modeling (MPM) as a self-supervised method for learning generic, transferable, and reusable representations on unordered sets of inputs for use in high energy physics (HEP) scientific data. This work provides a…
Achieving desired mechanical properties in additive manufacturing requires many experiments and a well-defined design framework becomes crucial in reducing trials and conserving resources. Here, we propose a methodology embracing the…
To solve the many-boson Schr\"odinger equation we utilize the Multiconfigurational time-dependent Hartree method for bosons (MCTDHB). To be able to attack larger systems and/or to propagate the solution for longer times, we implement a…
Excitation-energy transfer (EET) and relaxation in an optically excited building block of poly(phenylene ethynylene) (PPE) dendrimers are simulated using wavepackets with the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH)…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…