Research
Research
Research
Research
1,646+ open-access research outputs.
We propose a method to solve the Schr\"odinger equation for systems with static/strong electron correlation using Hamiltonian transformations. Building on our previous work on seniority-zero canonical…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitiv…
We present a theoretical and numerical study of the correlation between electrons and the fermionic $^{13}$C and $^{19}$F nuclei. We use the random-phase approximation (RPA) as a valuable tool in obta…
Hydrophobic eutectic solvents (HES) are emerging as sustainable alternatives to conventional organic solvents for the extraction of molecular pollutants from water. Yet, their selectivity remains poor…
We investigate the effects of coupling a quantum-magnetic cavity field to molecules. Our high-precision auxiliary-field quantum Monte Carlo calculations capture the effect of the cavity field in the p…
We employ the exact factorization of a multi-component wavefunction to analyze the dynamics of interacting photons, electrons and nuclei. We consider physical situations emerging in the regime of stro…
The determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becomes very expensive as…
We extend our recent work on the cavity-modified spin Zeeman effect of an effective spin-1/2-system[J. Chem. Phys. 163, 174307 (2025)] to a relativistic Jahn-Teller scenario under strong light-matter …
Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were historically oversha…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-refer…
The origin of enhanced reactivity in aqueous microdroplets remains debated, with interfacial electric fields (IEFs) often invoked as catalytic drivers. Here, we provide a quantum-mechanical, spatially…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promi…
The ethynyl radical cation, CCH$^+$ ($^3\Pi$), offers a unique system for fundamental spectroscopic studies of non-adiabatic effects due to its open-shell linear structure and the presence of a low-ly…
Electronic degeneracies and near-degeneracies including conical intersections and avoided crossings, typically accompanied by strong vibronic couplings and nonadiabatic transitions, play fundamental r…
Nonlinear Four-wave mixing processes are a powerful technique to unravel ultrafast dynamics in solid-state systems. Here, we employ attosecond four-wave mixing spectroscopy with one extreme ultraviole…
Deep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials …
Empirical force fields remain the primary tool for large-scale molecular simulation, yet their limited flexibility and transferability often hinder predictive modeling in chemically complex condensed-…
The extension of coherent $\omega$-$2\omega$ control schemes, recently implemented in free-electron lasers (FELs), to molecular systems offers new opportunities to control chemical dynamics on the ele…
Nonlinear spectroscopy is widely used to study the transient dynamics of molecules under strong light-matter coupling, though it remains unclear to what extent uncoupled intracavity molecules obscure …
The ultrafast nonlinear optical response of molecular ensembles is fundamentally altered under strong light-matter coupling. To rigorously isolate the genuine many-body contributions, an exact time-do…
Free open-access publishing with Google Scholar indexing.
Submission Guide →