Saved in:
| Main Authors: | Berard, Kenneth O., Gao, Hongji, Teplukhin, Alexander, Jiao, Xiangmin, Levine, Benjamin G. |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2407.21134 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Accelerating Correlated Wave Function Calculations with Hierarchical Matrix Compression of the Two-Electron Integrals
by: Gao, Hongji, et al.
Published: (2025)
by: Gao, Hongji, et al.
Published: (2025)
Simulating Passage through a Cascade of Conical Intersections with Collapse-to-a-Block Molecular Dynamics
by: Liang, Fangchun, et al.
Published: (2024)
by: Liang, Fangchun, et al.
Published: (2024)
Long-Lived Electronic Coherences from First Principles
by: Suchan, Jiří, et al.
Published: (2025)
by: Suchan, Jiří, et al.
Published: (2025)
Simulating Electron Dynamics with GPU-Accelerated Real-Time Tamm-Dancoff Approximation
by: Knoll, Thomas, et al.
Published: (2026)
by: Knoll, Thomas, et al.
Published: (2026)
Gaussian Processes for Finite Size Extrapolation of Many-Body Simulations
by: Borda, Edgar Josué Landinez, et al.
Published: (2021)
by: Borda, Edgar Josué Landinez, et al.
Published: (2021)
Prediction challenge: First principles simulation of the ultrafast electron diffraction spectrum of cyclobutanone
by: Suchan, Jiří, et al.
Published: (2024)
by: Suchan, Jiří, et al.
Published: (2024)
Shadow Ansatz for the Many-Fermion Wave Function in Scalable Molecular Simulations on Quantum Computing Devices
by: Wang, Yuchen, et al.
Published: (2024)
by: Wang, Yuchen, et al.
Published: (2024)
Simulating Ultrafast Transient Absorption Spectra from First Principles using a Time-Dependent Configuration Interaction Probe
by: Mehmood, Arshad, et al.
Published: (2024)
by: Mehmood, Arshad, et al.
Published: (2024)
Ultrafast internal conversion and photochromism in gas-phase salicylideneaniline
by: Silfies, Myles C., et al.
Published: (2023)
by: Silfies, Myles C., et al.
Published: (2023)
On Representing Electronic Wave Functions with Sign Equivariant Neural Networks
by: Gao, Nicholas, et al.
Published: (2024)
by: Gao, Nicholas, et al.
Published: (2024)
Chemical and Conformational Control of the Spectroscopic Properties of Multi-Layer and Multi-Defect Carbon Dots
by: Mehmood, Arshad, et al.
Published: (2025)
by: Mehmood, Arshad, et al.
Published: (2025)
Learning from the electronic structure of molecules across the periodic table
by: Kaniselvan, Manasa, et al.
Published: (2025)
by: Kaniselvan, Manasa, et al.
Published: (2025)
Scalable Distributed Memory Implementation of the Quasi-Adiabatic Propagator Path Integral
by: Ovcharenko, Roman, et al.
Published: (2025)
by: Ovcharenko, Roman, et al.
Published: (2025)
Derivation of Hierarchically Correlated Orbital Functional Theory: The Role of Hypercomplex Orbitals
by: Zhang, Ting, et al.
Published: (2025)
by: Zhang, Ting, et al.
Published: (2025)
Excited Pfaffians: Generalized Neural Wave Functions Across Structure and State
by: Gao, Nicholas, et al.
Published: (2026)
by: Gao, Nicholas, et al.
Published: (2026)
P-order: Unified Convergence Analysis for Nonlinear Iterative Methods
by: Jiao, Xiangmin, et al.
Published: (2025)
by: Jiao, Xiangmin, et al.
Published: (2025)
DeepHartree: A Poisson-Coupled Neural Field for Scalable Density Functional Theory
by: Wu, Jiankun, et al.
Published: (2026)
by: Wu, Jiankun, et al.
Published: (2026)
Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)
by: Hennefarth, Matthew R., et al.
Published: (2024)
Assessing Vibrational Frequencies of CO Adsorbed on Cerium Oxide Surfaces Using SCAN and r2SCAN Functionals
by: Contreras-Payares, Alexander, et al.
Published: (2025)
by: Contreras-Payares, Alexander, et al.
Published: (2025)
SPA$^\mathrm{H}$M: the Spectrum of Approximated Hamiltonian Matrices representations
by: Fabrizio, Alberto, et al.
Published: (2021)
by: Fabrizio, Alberto, et al.
Published: (2021)
Partial Auger Decay Widths from Complex-Valued Density Matrices
by: Matz, Florian, et al.
Published: (2025)
by: Matz, Florian, et al.
Published: (2025)
The Angular Localization Function (ALF): a practical tool to measure solvent angular order with Molecular Density Functional Theory
by: Souetre, Maïwenn, et al.
Published: (2026)
by: Souetre, Maïwenn, et al.
Published: (2026)
Unified MPI Parallelization of Wave Function Methods: iCIPT2 as a Showcase
by: Wang, Qingpeng, et al.
Published: (2026)
by: Wang, Qingpeng, et al.
Published: (2026)
Reduced Density Matrices and Phase-Space Distributions in Thermofield Dynamics
by: Błasiak, Bartosz, et al.
Published: (2025)
by: Błasiak, Bartosz, et al.
Published: (2025)
Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular Simulation
by: Brunken, Christoph, et al.
Published: (2026)
by: Brunken, Christoph, et al.
Published: (2026)
A Molecular Perspective of Exciton Condensation from Particle-hole Reduced Density Matrices
by: Torres, Lillian I. Payne, et al.
Published: (2024)
by: Torres, Lillian I. Payne, et al.
Published: (2024)
Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase
by: Zhang, Ning, et al.
Published: (2024)
by: Zhang, Ning, et al.
Published: (2024)
Neural Quantum States and Peaked Molecular Wave Functions: Curse or Blessing?
by: Malyshev, Aleksei, et al.
Published: (2024)
by: Malyshev, Aleksei, et al.
Published: (2024)
Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion
by: Dan, Xiaohan, et al.
Published: (2024)
by: Dan, Xiaohan, et al.
Published: (2024)
Dispersion with Fixed Diagonal Matrices: Exchange energy correction and an assessment of the Becke-Roussel exchange hole
by: Weckman, Timo
Published: (2024)
by: Weckman, Timo
Published: (2024)
IR Spectroscopy of Carboxylate-Passivated Semiconducting Nanocrystals: Simulation and Experiment
by: Sowa, Jakub K., et al.
Published: (2024)
by: Sowa, Jakub K., et al.
Published: (2024)
Determining Molecular Ground State with Quantum Imaginary Time Evolution using Broken-Symmetry Wave Function
by: Poudel, Pawan Sharma, et al.
Published: (2025)
by: Poudel, Pawan Sharma, et al.
Published: (2025)
Energy Window Augmented Plane Waves Approach to Density Functional Theory
by: Goldstein, Garry
Published: (2024)
by: Goldstein, Garry
Published: (2024)
Neural Network Assisted Fermionic Compression Encoding: A Lossy-QSCI Framework for Resource-Efficient Ground-State Simulations
by: Chen, Yu-cheng, et al.
Published: (2025)
by: Chen, Yu-cheng, et al.
Published: (2025)
INN-FF: A Scalable and Efficient Machine Learning Potential for Molecular Dynamics
by: Mehereen, Taskin, et al.
Published: (2025)
by: Mehereen, Taskin, et al.
Published: (2025)
Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
by: Janesko, Benjamin G.
Published: (2025)
by: Janesko, Benjamin G.
Published: (2025)
Scalable Reactive Atomistic Dynamics with GAIA
by: Song, Suhwan, et al.
Published: (2025)
by: Song, Suhwan, et al.
Published: (2025)
Notes from the Physics Teaching Lab: NMR Experiments at 21 Gauss
by: Libbrecht, Kenneth G.
Published: (2025)
by: Libbrecht, Kenneth G.
Published: (2025)
A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
by: Zhang, Chaoqun, et al.
Published: (2024)
by: Zhang, Chaoqun, et al.
Published: (2024)
Reduced Dynamical Maps in Finite Temperature Vibronic Coupling Models via Choi Matrices: Numerical Methods and Applications
by: Borrelli, Raffaele, et al.
Published: (2026)
by: Borrelli, Raffaele, et al.
Published: (2026)
Similar Items
-
Accelerating Correlated Wave Function Calculations with Hierarchical Matrix Compression of the Two-Electron Integrals
by: Gao, Hongji, et al.
Published: (2025) -
Simulating Passage through a Cascade of Conical Intersections with Collapse-to-a-Block Molecular Dynamics
by: Liang, Fangchun, et al.
Published: (2024) -
Long-Lived Electronic Coherences from First Principles
by: Suchan, Jiří, et al.
Published: (2025) -
Simulating Electron Dynamics with GPU-Accelerated Real-Time Tamm-Dancoff Approximation
by: Knoll, Thomas, et al.
Published: (2026) -
Gaussian Processes for Finite Size Extrapolation of Many-Body Simulations
by: Borda, Edgar Josué Landinez, et al.
Published: (2021)