Density-Matrix Embedding Based Multi-Configurational Perturbation Theory Approach to Single-Ion MagnetsMulti-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling…Zhe-Bin Guan, Hong Jiang·Mar 9, 2025SaveLearn
Spin-Dependent Amyloid Self-Assembly on Magnetic SubstratesProtein aggregation into insoluble amyloid-like fibrils is implicated in a wide range of diseases and understanding its nucleation process is a key for mechanistic insights and advancing…Yael Kapon, Dror Merhav, Gal Finkelstein-Zuta et al.·Mar 8, 2025SaveLearn
Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis SetsThe nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the…Christopher L. Malbon, Sharon Hammes-Schiffer·Mar 7, 2025SaveLearn
Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesisMachine learning potentials (MLPs) have become a popular tool in chemistry and materials science as they combine the accuracy of electronic structure calculations with the high computational…Alea Miako Tokita, Timothée Devergne, A. Marco Saitta et al.·Mar 7, 2025SaveLearn
An electrical molecular motor driven by angular momentum transferThe generation of unidirectional motion has been a long-standing challenge in engineering of molecular motors and, more generally, machines. A molecular motor is characterized by a set of low energy…Julian Skolaut, Štěpán Marek, Nico Balzer et al.·Mar 7, 2025SaveLearn
Understanding the core limitations of second-order correlation-based functionals through: functional, orbital, and eigenvalue-driven analysisDensity Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy.…Aditi Singh, Eduardo Fabiano, Szymon Śmiga·Mar 7, 2025SaveLearn
A general formalism for machine-learning models based on multipolar-spherical harmonicsThe formulation of descriptors of the local chemical environment, enabling the construction of machine-learning models, is usually obtained by studying the properties of the expansion coefficients of…Michelangelo Domina, Stefano Sanvito·Mar 7, 2025SaveLearn
Complex potential energy surfaces: gradients with projected CAP techniqueThe complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic…Soubhik Mondal, Ksenia B. Bravaya·Mar 6, 2025SaveLearn
Observation of Multiplet Lines in Seeded Stimulated Mn Kα1 X-ray EmissionWe report the successful resolution of the multiplet structure of the Kα1 x-ray emission in manganese (Mn) complexes through seeded stimulated X-ray emission spectroscopy (seeded S-XES). By…Thomas Kroll, Margaret Doyle, Aliaksei Halavanau et al.·Mar 6, 2025SaveLearn
Reaching precise proton affinities in non-Born-Oppenheimer calculationsAn attractive way to model nuclear quantum effects is to describe select nuclei quantum mechanically at the same level as the electrons. This non-Born-Oppenheimer (non-BO) method is known by many…Luukas Nikkanen, Susi Lehtola·Mar 5, 2025SaveLearn
Machine Learning Enhanced Calculation of Quantum-Classical Binding Free EnergiesBinding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for many purely organic…Moritz Bensberg, Marco Eckhoff, F. Emil Thomasen et al.·Mar 5, 2025SaveLearn
Hierarchical quantum embedding by machine learning for large molecular assembliesWe present a quantum-in-quantum embedding strategy coupled to machine learning potentials to improve on the accuracy of quantum-classical hybrid models for the description of large molecules. In such…Moritz Bensberg, Marco Eckhoff, Raphael T. Husistein et al.·Mar 5, 2025SaveLearn
Time-dependent DFT-based study of bacteriochlorophyll a optical properties within the B800 part of Rhodoblastus acidophilus light-harvesting complexWe use time-dependent density functional theory-based approaches, TD-DFT and TD-DFTB, to investigate the optical absorption of B800 part of Rhodoblastus acidophilus light-harvesting complex 2 (LH2).…Evgenia A. Kovaleva, Lyudmila V. Begunovich, Maxim M. Korshunov·Mar 5, 2025SaveLearn
Chiral Vibrational Modes in Small MoleculesThe development of quantitative methods for characterizing molecular chirality can provide an important tool for studying chirality induced phenomena in molecular systems. Significant progress has…Jichen Feng, Ethan Abraham, Joseph Subotnik et al.·Mar 4, 2025SaveLearn
Density functional benchmark for quadruple hydrogen bondsHydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum…Usman Ahmed, Mikael P. Johansson, Susi Lehtola et al.·Mar 4, 2025SaveLearn
Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary TaleA recent study by Panchagnula et al. [J. Chem. Phys. 161, 054308 (2024)] illustrated the non-concordance of a variety of electronic structure methods at describing the symmetric double-well potential…K. Panchagnula, D. Graf, K. R. Bryenton et al.·Mar 3, 2025SaveLearn
Driven similarity renormalization group with a large active space: Applications to oligoacenes, zeaxanthin, and chromium dimerWe present a new implementation of the driven similarity renormalization group (DSRG) based on a density matrix renormalization group (DMRG) reference. The explicit build of high-order reduced…Chenyang Li, Xiaoxue Wang, Huanchen Zhai et al.·Mar 3, 2025SaveLearn
Derivation of Hierarchically Correlated Orbital Functional Theory: The Role of Hypercomplex OrbitalsThis work presents a detailed mathematical derivation of the hierarchically correlated orbital functional theory (HCOFT), a framework based on hypercomplex orbitals. Recent study [Phys. Rev. Lett.…Ting Zhang, Neil Qiang Su·Mar 3, 2025SaveLearn
The Polarization Projected Density Matrix: A Practical Way to Recover Molecular Frame Information from Isotropic SamplesWe present a novel approach to model ultrafast time-dependent nonlinear optical polarization sensitive signals emitted from randomly-oriented molecules. By projecting the laboratory-frame analyzer…R. L. Thurston, N. Shivaram, Th. Weber et al.·Mar 2, 2025SaveLearn
First Principles Reactive Flux Theory for Surface Reactions: Multiple Channels and Recrossing DynamicsHeterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes.…Chen Li, Xiongzhi Zeng, Yongle Li et al.·Mar 2, 2025SaveLearn
Comparing Perturbative and Commutator-Rank-Based Truncation Schemes in Unitary Coupled-Cluster TheoryUnitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-truncating nature of…Justin T. Phillips, Lauren N. Koulias, Stephen H. Yuwono et al.·Mar 1, 2025SaveLearn
Formally exact fluorescence spectroscopy simulations for mesoscale molecular aggregates with N0 scalingWe present a size-invariant (i.e., N0) scaling algorithm for simulating fluorescence spectroscopy in large molecular aggregates. We combine the dyadic adaptive hierarchy of pure states (DadHOPS)…Tarun Gera, Alexia Hartzell, Lipeng Chen et al.·Mar 1, 2025SaveLearn
Density Matrix Embedding Theory-Based Multi-Configurational Quantum Chemistry Approach to Lanthanide Single-Ion MagnetsAccurate and efficient theoretical descriptions of lanthanide systems based on ab initio electronic structure theory remain highly challenging due to the complex interplay of strong electronic…Yuhang Ai, Ze-Wei Li, Zhe-Bin Guan et al.·Mar 1, 2025SaveLearn
Stable and Accurate Orbital-Free DFT Powered by Machine LearningHohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While…Roman Remme, Tobias Kaczun, Tim Ebert et al.·Mar 1, 2025SaveLearn
Partial ionization cross sections of isobutanolThe electron and positron impact partial ionization cross sections (PICS) for isobutanol were calculated using variants of the binary encounter Bethe model (BEB). The modified BEB (mBEB) model and…Suriyaprasanth Shanmugasundaram, Dhanoj Gupta·Mar 1, 2025SaveLearn