Accuracy of Kohn–Sham density functional theory for warm- and hot-dense matter equation of state

Suryanarayana, Phanish; Bhardwaj, Arpit; Jing, Xin; Kumar, Shashikant; Pask, John E.

doi:10.1063/5.0249729

Accuracy of Kohn–Sham density functional theory for warm- and hot-dense matter equation of state

Journal Article · Thu Mar 27 00:00:00 EDT 2025 · Physics of Plasmas

DOI:https://doi.org/10.1063/5.0249729· OSTI ID:2539942

; ; ; ;

We study the accuracy of Kohn–Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with temperature-independent local/semilocal density functionals to determine the equations of state at compression ratios of 3x–7x and temperatures near 1 MK. We find very good agreement with path integral Monte Carlo benchmarks, while having significantly smaller error bars and smoother data, demonstrating the accuracy of DFT for the study of WDM and HDM at such conditions. In addition, using a Δ-machine learned force field scheme, we confirm that the DFT results are insensitive to the choice of exchange-correlation functional, whether local, semilocal, or nonlocal.

View Journal Article

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344; NA0004128

OSTI ID:: 2539942

Journal Information:: Physics of Plasmas, Journal Name: Physics of Plasmas Journal Issue: 3 Vol. 32; ISSN 1070-664X

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

References (88)

Characterization of the State of Hydrogen at High Temperature and Density Militzer, B.; Magro, W.; Ceperley, D. Contributions to Plasma Physics, Vol. 39, Issue 1-2 https://doi.org/10.1002/ctpp.2150390137	journal	January 1999
Frontiers and Challenges in Warm Dense Matter Graziani, Frank; Desjarlais, Michael P.; Redmer, Ronald Lecture Notes in Computational Science and Engineering, Vol. 96 https://doi.org/10.1007/978-3-319-04912-0	book	January 2014
Spectral Quadrature method for accurate O ( N ) electronic structure calculations of metals and insulators Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E. Computer Physics Communications, Vol. 200 https://doi.org/10.1016/j.cpc.2015.11.005	journal	March 2016
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems Ghosh, Swarnava; Suryanarayana, Phanish Computer Physics Communications, Vol. 216 https://doi.org/10.1016/j.cpc.2017.02.019	journal	July 2017
SQDFT: Spectral Quadrature method for large-scale parallel O ( N ) Kohn–Sham calculations at high temperature Suryanarayana, Phanish; Pratapa, Phanisri P.; Sharma, Abhiraj Computer Physics Communications, Vol. 224 https://doi.org/10.1016/j.cpc.2017.12.003	journal	March 2018
Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum Blanchet, A.; Clérouin, J.; Torrent, M. Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108215	journal	February 2022
On spectral quadrature for linear-scaling Density Functional Theory Suryanarayana, Phanish Chemical Physics Letters, Vol. 584 https://doi.org/10.1016/j.cplett.2013.08.035	journal	October 2013
On nearsightedness in metallic systems for O ( N ) Density Functional Theory calculations: A case study on aluminum Suryanarayana, Phanish Chemical Physics Letters, Vol. 679 https://doi.org/10.1016/j.cplett.2017.04.095	journal	July 2017
Coarse-graining Kohn–Sham Density Functional Theory Suryanarayana, Phanish; Bhattacharya, Kaushik; Ortiz, Michael Journal of the Mechanics and Physics of Solids, Vol. 61, Issue 1 https://doi.org/10.1016/j.jmps.2012.09.002	journal	January 2013
Cyclic and helical symmetry-informed machine learned force fields: Application to lattice vibrations in carbon nanotubes Sharma, Abhiraj; Kumar, Shashikant; Suryanarayana, Phanish Journal of the Mechanics and Physics of Solids, Vol. 194 https://doi.org/10.1016/j.jmps.2024.105927	journal	January 2025
SPARC v2.0.0: Spin-orbit coupling, dispersion interactions, and advanced exchange–correlation functionals Zhang, Boqin; Jing, Xin; Xu, Qimen Software Impacts, Vol. 20 https://doi.org/10.1016/j.simpa.2024.100649	journal	May 2024
SPARC: Simulation Package for Ab-initio Real-space Calculations Xu, Qimen; Sharma, Abhiraj; Comer, Benjamin SoftwareX, Vol. 15 https://doi.org/10.1016/j.softx.2021.100709	journal	July 2021
Δ-Machine Learned Potential Energy Surfaces and Force Fields Bowman, Joel M.; Qu, Chen; Conte, Riccardo Journal of Chemical Theory and Computation, Vol. 19, Issue 1 https://doi.org/10.1021/acs.jctc.2c01034	journal	December 2022
Development of a Multiphase Beryllium Equation of State and Physics-based Variations Wu, Christine J.; Myint, Philip C.; Pask, John E. The Journal of Physical Chemistry A, Vol. 125, Issue 7 https://doi.org/10.1021/acs.jpca.0c09809	journal	February 2021
Accurate and Numerically Efficient r ² SCAN Meta-Generalized Gradient Approximation Furness, James W.; Kaplan, Aaron D.; Ning, Jinliang The Journal of Physical Chemistry Letters, Vol. 11, Issue 19 https://doi.org/10.1021/acs.jpclett.0c02405	journal	September 2020
Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone Qu, Chen; Houston, Paul L.; Conte, Riccardo The Journal of Physical Chemistry Letters, Vol. 12, Issue 20 https://doi.org/10.1021/acs.jpclett.1c01142	journal	May 2021
Quantum chemical accuracy from density functional approximations via machine learning Bogojeski, Mihail; Vogt-Maranto, Leslie; Tuckerman, Mark E. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-19093-1	journal	October 2020
Distributed representations of atoms and materials for machine learning Antunes, Luis M.; Grau-Crespo, Ricardo; Butler, Keith T. npj Computational Materials, Vol. 8, Issue 1 https://doi.org/10.1038/s41524-022-00729-3	journal	March 2022
ElemNet: Deep Learning the Chemistry of Materials From Only Elemental Composition Jha, Dipendra; Ward, Logan; Paul, Arindam Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-35934-y	journal	December 2018
Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics Minary, Peter; Martyna, Glenn J.; Tuckerman, Mark E. The Journal of Chemical Physics, Vol. 118, Issue 6 https://doi.org/10.1063/1.1534582	journal	January 2003
A quantum‐statistical Monte Carlo method; path integrals with boundary conditions Barker, J. A. The Journal of Chemical Physics, Vol. 70, Issue 6 https://doi.org/10.1063/1.437829	journal	March 1979
Perspective on density functional theory Burke, Kieron The Journal of Chemical Physics, Vol. 136, Issue 15 https://doi.org/10.1063/1.4704546	journal	April 2012
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
First-principles equation of state and electronic properties of warm dense oxygen Driver, K. P.; Soubiran, F.; Zhang, Shuai The Journal of Chemical Physics, Vol. 143, Issue 16 https://doi.org/10.1063/1.4934348	journal	October 2015
Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas Zhang, Shen; Wang, Hongwei; Kang, Wei Physics of Plasmas, Vol. 23, Issue 4 https://doi.org/10.1063/1.4947212	journal	April 2016
Equation of state and shock compression of warm dense sodium—A first-principles study Zhang, Shuai; Driver, Kevin P.; Soubiran, François The Journal of Chemical Physics, Vol. 146, Issue 7 https://doi.org/10.1063/1.4976559	journal	February 2017
Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas Zhang, Shuai; Militzer, Burkhard; Benedict, Lorin X. The Journal of Chemical Physics, Vol. 148, Issue 10 https://doi.org/10.1063/1.5001208	journal	March 2018
Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations Soubiran, François; González-Cataldo, Felipe; Driver, Kevin P. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5126624	journal	December 2019
Ab initio simulation of warm dense matter Bonitz, M.; Dornheim, T.; Moldabekov, Zh. A. Physics of Plasmas, Vol. 27, Issue 4 https://doi.org/10.1063/1.5143225	journal	April 2020
Real-space formulation of the stress tensor for O(N) density functional theory: Application to high temperature calculations Sharma, Abhiraj; Hamel, Sebastien; Bethkenhagen, Mandy The Journal of Chemical Physics, Vol. 153, Issue 3 https://doi.org/10.1063/5.0016783	journal	July 2020
Equation of state of hot, dense magnesium derived with first-principles computer simulations González-Cataldo, Felipe; Soubiran, François; Militzer, Burkhard Physics of Plasmas, Vol. 27, Issue 9 https://doi.org/10.1063/5.0017555	journal	September 2020
Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory Nandi, Apurba; Qu, Chen; Houston, Paul L. The Journal of Chemical Physics, Vol. 154, Issue 5 https://doi.org/10.1063/5.0038301	journal	February 2021
Real-space density kernel method for Kohn–Sham density functional theory calculations at high temperature Xu, Qimen; Jing, Xin; Zhang, Boqin The Journal of Chemical Physics, Vol. 156, Issue 9 https://doi.org/10.1063/5.0082523	journal	March 2022
Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter Chen, Tao; Liu, Qianrui; Liu, Yu Matter and Radiation at Extremes, Vol. 9, Issue 1 https://doi.org/10.1063/5.0163303	journal	January 2024
Fermionic physics fromab initiopath integral Monte Carlo simulations of fictitious identical particles Dornheim, Tobias; Tolias, Panagiotis; Groth, Simon The Journal of Chemical Physics, Vol. 159, Issue 16 https://doi.org/10.1063/5.0171930	journal	October 2023
Kohn–Sham accuracy from orbital-free density functional theory via Δ-machine learning Kumar, Shashikant; Jing, Xin; Pask, John E. The Journal of Chemical Physics, Vol. 159, Issue 24 https://doi.org/10.1063/5.0180541	journal	December 2023
Review of the second charged-particle transport coefficient code comparison workshop Stanek, Lucas J.; Kononov, Alina; Hansen, Stephanie B. Physics of Plasmas, Vol. 31, Issue 5 https://doi.org/10.1063/5.0198155	journal	May 2024
On-the-fly machine learned force fields for the study of warm dense matter: Application to diffusion and viscosity of CH Kumar, Shashikant; Jing, Xin; Pask, John E. Physics of Plasmas, Vol. 31, Issue 4 https://doi.org/10.1063/5.0204229	journal	April 2024
Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy Kumar, Shashikant; Pask, John E.; Suryanarayana, Phanish Physics of Plasmas, Vol. 31, Issue 10 https://doi.org/10.1063/5.0230060	journal	October 2024
Nearsightedness of electronic matter Prodan, E.; Kohn, W. Proceedings of the National Academy of Sciences, Vol. 102, Issue 33 https://doi.org/10.1073/pnas.0505436102	journal	August 2005
CUR matrix decompositions for improved data analysis Mahoney, Michael W.; Drineas, Petros Proceedings of the National Academy of Sciences, Vol. 106, Issue 3 https://doi.org/10.1073/pnas.0803205106	journal	January 2009
Recent progress in linear scaling ab initio electronic structure techniques Bowler, D. R.; Miyazaki, T.; Gillan, M. J. Journal of Physics: Condensed Matter, Vol. 14, Issue 11 https://doi.org/10.1088/0953-8984/14/11/303	journal	March 2002
Structure and dynamics of warm dense aluminum: a molecular dynamics study with density functional theory and deep potential Liu, Qianrui; Lu, Denghui; Chen, Mohan Journal of Physics: Condensed Matter, Vol. 32, Issue 14 https://doi.org/10.1088/1361-648X/ab5890	journal	January 2020
Development of the temperature-dependent interatomic potential for molecular dynamics simulation of metal irradiated with an ultrashort pulse laser Tanaka, Yuta; Tsuneyuki, Shinji Journal of Physics: Condensed Matter, Vol. 34, Issue 16 https://doi.org/10.1088/1361-648X/ac5070	journal	February 2022
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Thermal Properties of the Inhomogeneous Electron Gas Mermin, N. David Physical Review, Vol. 137, Issue 5A https://doi.org/10.1103/PhysRev.137.A1441	journal	March 1965
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO 3 González-Cataldo, Felipe; Soubiran, François; Peterson, Henry Physical Review B, Vol. 101, Issue 2 https://doi.org/10.1103/PhysRevB.101.024107	journal	January 2020
Phase transitions of zirconia: Machine-learned force fields beyond density functional theory Liu, Peitao; Verdi, Carla; Karsai, Ferenc Physical Review B, Vol. 105, Issue 6 https://doi.org/10.1103/PhysRevB.105.L060102	journal	February 2022
Predicting hot-electron free energies from ground-state data Ben Mahmoud, Chiheb; Grasselli, Federico; Ceriotti, Michele Physical Review B, Vol. 106, Issue 12 https://doi.org/10.1103/PhysRevB.106.L121116	journal	September 2022
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Decay properties of the finite-temperature density matrix in metals Goedecker, S. Physical Review B, Vol. 58, Issue 7 https://doi.org/10.1103/PhysRevB.58.3501	journal	August 1998
Path integral Monte Carlo and density functional molecular dynamics simulations of hot, dense helium Militzer, B. Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.155105	journal	April 2009
First-principles equation-of-state table of deuterium for inertial confinement fusion applications Hu, S. X.; Militzer, B.; Goncharov, V. N. Physical Review B, Vol. 84, Issue 22 https://doi.org/10.1103/PhysRevB.84.224109	journal	December 2011
On representing chemical environments Bartók, Albert P.; Kondor, Risi; Csányi, Gábor Physical Review B, Vol. 87, Issue 18 https://doi.org/10.1103/PhysRevB.87.184115	journal	May 2013
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
Multiphase equation of state for carbon addressing high pressures and temperatures Benedict, Lorin X.; Driver, Kevin P.; Hamel, Sebastien Physical Review B, Vol. 89, Issue 22 https://doi.org/10.1103/PhysRevB.89.224109	journal	June 2014
First-principles simulations and shock Hugoniot calculations of warm dense neon Driver, K. P.; Militzer, B. Physical Review B, Vol. 91, Issue 4 https://doi.org/10.1103/PhysRevB.91.045103	journal	January 2015
First-principles equation of state calculations of warm dense nitrogen Driver, K. P.; Militzer, B. Physical Review B, Vol. 93, Issue 6 https://doi.org/10.1103/PhysRevB.93.064101	journal	February 2016
Stochastic density functional theory at finite temperatures Cytter, Yael; Rabani, Eran; Neuhauser, Daniel Physical Review B, Vol. 97, Issue 11 https://doi.org/10.1103/PhysRevB.97.115207	journal	March 2018
Equation of state of boron nitride combining computation, modeling, and experiment Zhang, Shuai; Lazicki, Amy; Militzer, Burkhard Physical Review B, Vol. 99, Issue 16 https://doi.org/10.1103/PhysRevB.99.165103	journal	April 2019
Benchmarking boron carbide equation of state using computation and experiment Zhang, Shuai; Marshall, Michelle C.; Yang, Lin H. Physical Review E, Vol. 102, Issue 5 https://doi.org/10.1103/PhysRevE.102.053203	journal	November 2020
First-principles equation of state database for warm dense matter computation Militzer, Burkhard; González-Cataldo, Felipe; Zhang, Shuai Physical Review E, Vol. 103, Issue 1 https://doi.org/10.1103/PhysRevE.103.013203	journal	January 2021
Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics Bethkenhagen, Mandy; Sharma, Abhiraj; Suryanarayana, Phanish Physical Review E, Vol. 107, Issue 1 https://doi.org/10.1103/PhysRevE.107.015306	journal	January 2023
Spectral-partitioned Kohn-Sham density functional theory Sadigh, Babak; Åberg, Daniel; Pask, John Physical Review E, Vol. 108, Issue 4 https://doi.org/10.1103/PhysRevE.108.045204	journal	October 2023
Path integral Monte Carlo simulation of the low-density hydrogen plasma Militzer, B.; Ceperley, D. M. Physical Review E, Vol. 63, Issue 6 https://doi.org/10.1103/PhysRevE.63.066404	journal	May 2001
Very-high-temperature molecular dynamics Lambert, Flavien; Clérouin, Jean; Zérah, Gilles Physical Review E, Vol. 73, Issue 1 https://doi.org/10.1103/PhysRevE.73.016403	journal	January 2006
Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory Sjostrom, Travis; Daligault, Jérôme Physical Review E, Vol. 92, Issue 6 https://doi.org/10.1103/PhysRevE.92.063304	journal	December 2015
First-principles simulations of warm dense lithium fluoride Driver, K. P.; Militzer, B. Physical Review E, Vol. 95, Issue 4 https://doi.org/10.1103/PhysRevE.95.043205	journal	April 2017
First-principles equation of state and shock compression predictions of warm dense hydrocarbons Zhang, Shuai; Driver, Kevin P.; Soubiran, François Physical Review E, Vol. 96, Issue 1 https://doi.org/10.1103/PhysRevE.96.013204	journal	July 2017
Path integral Monte Carlo simulations of warm dense aluminum Driver, K. P.; Soubiran, F.; Militzer, B. Physical Review E, Vol. 97, Issue 6 https://doi.org/10.1103/PhysRevE.97.063207	journal	June 2018
Theoretical and experimental investigation of the equation of state of boron plasmas Zhang, Shuai; Militzer, Burkhard; Gregor, Michelle C. Physical Review E, Vol. 98, Issue 2 https://doi.org/10.1103/PhysRevE.98.023205	journal	August 2018
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons Bartók, Albert P.; Payne, Mike C.; Kondor, Risi Physical Review Letters, Vol. 104, Issue 13 https://doi.org/10.1103/PhysRevLett.104.136403	journal	April 2010
All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas Driver, K. P.; Militzer, B. Physical Review Letters, Vol. 108, Issue 11 https://doi.org/10.1103/PhysRevLett.108.115502	journal	March 2012
Self-Averaging Stochastic Kohn-Sham Density-Functional Theory Baer, Roi; Neuhauser, Daniel; Rabani, Eran Physical Review Letters, Vol. 111, Issue 10 https://doi.org/10.1103/PhysRevLett.111.106402	journal	September 2013
Orbital-Free Density-Functional Theory Simulations of the Dynamic Structure Factor of Warm Dense Aluminum White, T. G.; Richardson, S.; Crowley, B. J. B. Physical Review Letters, Vol. 111, Issue 17 https://doi.org/10.1103/PhysRevLett.111.175002	journal	October 2013
Fast and Accurate Quantum Molecular Dynamics of Dense Plasmas Across Temperature Regimes Sjostrom, Travis; Daligault, Jérôme Physical Review Letters, Vol. 113, Issue 15 https://doi.org/10.1103/PhysRevLett.113.155006	journal	October 2014
Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements Militzer, Burkhard; Driver, Kevin P. Physical Review Letters, Vol. 115, Issue 17 https://doi.org/10.1103/PhysRevLett.115.176403	journal	October 2015
Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference Jinnouchi, Ryosuke; Lahnsteiner, Jonathan; Karsai, Ferenc Physical Review Letters, Vol. 122, Issue 22 https://doi.org/10.1103/PhysRevLett.122.225701	journal	June 2019
Fast and Universal Kohn-Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense Plasma White, A. J.; Collins, L. A. Physical Review Letters, Vol. 125, Issue 5 https://doi.org/10.1103/PhysRevLett.125.055002	journal	July 2020
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Locality of the Density Matrix in Metals, Semiconductors, and Insulators Ismail-Beigi, Sohrab; Arias, T. A. Physical Review Letters, Vol. 82, Issue 10 https://doi.org/10.1103/PhysRevLett.82.2127	journal	March 1999
First Principles Calculations of Shock Compressed Fluid Helium Militzer, B. Physical Review Letters, Vol. 97, Issue 17 https://doi.org/10.1103/PhysRevLett.97.175501	journal	October 2006
Development of a machine-learning-based ionic-force correction model for quantum molecular dynamic simulations of warm dense matter Hinz, Joshua P.; Karasiev, Valentin V.; Hu, S. X. Physical Review Materials, Vol. 7, Issue 8 https://doi.org/10.1103/PhysRevMaterials.7.083801	journal	August 2023
Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory Verdi, Carla; Ranalli, Luigi; Franchini, Cesare Physical Review Materials, Vol. 7, Issue 3 https://doi.org/10.1103/PhysRevMaterials.7.L030801	journal	March 2023
Transferable interatomic potential for aluminum from ambient conditions to warm dense matter Kumar, Sandeep; Tahmasbi, Hossein; Ramakrishna, Kushal Physical Review Research, Vol. 5, Issue 3 https://doi.org/10.1103/PhysRevResearch.5.033162	journal	September 2023
Linear scaling electronic structure methods Goedecker, Stefan Reviews of Modern Physics, Vol. 71, Issue 4 https://doi.org/10.1103/RevModPhys.71.1085	journal	July 1999
Decay Properties of Spectral Projectors with Applications to Electronic Structure Benzi, Michele; Boito, Paola; Razouk, Nader SIAM Review, Vol. 55, Issue 1 https://doi.org/10.1137/100814019	journal	January 2013

Similar Records

On-the-fly machine learned force fields for the study of warm dense matter: Application to diffusion and viscosity of CH

Journal Article · Sun Apr 21 20:00:00 EDT 2024 · Physics of Plasmas · OSTI ID:2567815

How Well Does Kohn–Sham Regularizer Work for Weakly Correlated Systems?

Journal Article · Sun Mar 13 20:00:00 EDT 2022 · Journal of Physical Chemistry Letters · OSTI ID:1866248

Accuracy of Kohn–Sham density functional theory for warm- and hot-dense matter equation of state

Citation Formats

References (88)

Similar Records

Related Subjects