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</div> <div class="control"> <button class="button is-small is-link">Go</button> </div> </div> </form> </div> </div> <ol class="breathe-horizontal" start="1"> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/2008.01271">arXiv:2008.01271</a> <span> [<a href="https://arxiv.org/pdf/2008.01271">pdf</a>, <a href="https://arxiv.org/format/2008.01271">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Plasma Physics">physics.plasm-ph</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Other Condensed Matter">cond-mat.other</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Chemical Physics">physics.chem-ph</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Computational Physics">physics.comp-ph</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevE.102.053203">10.1103/PhysRevE.102.053203 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Benchmarking boron carbide equation of state using computation and experiment </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/physics?searchtype=author&query=Zhang%2C+S">Shuai Zhang</a>, <a href="/search/physics?searchtype=author&query=Marshall%2C+M+C">Michelle C. Marshall</a>, <a href="/search/physics?searchtype=author&query=Yang%2C+L+H">Lin H. Yang</a>, <a href="/search/physics?searchtype=author&query=Sterne%2C+P+A">Philip A. Sterne</a>, <a href="/search/physics?searchtype=author&query=Militzer%2C+B">Burkhard Militzer</a>, <a href="/search/physics?searchtype=author&query=Daene%2C+M">Markus Daene</a>, <a href="/search/physics?searchtype=author&query=Gaffney%2C+J+A">James A. Gaffney</a>, <a href="/search/physics?searchtype=author&query=Shamp%2C+A">Andrew Shamp</a>, <a href="/search/physics?searchtype=author&query=Ogitsu%2C+T">Tadashi Ogitsu</a>, <a href="/search/physics?searchtype=author&query=Caspersen%2C+K">Kyle Caspersen</a>, <a href="/search/physics?searchtype=author&query=Lazicki%2C+A+E">Amy E. Lazicki</a>, <a href="/search/physics?searchtype=author&query=Erskine%2C+D">David Erskine</a>, <a href="/search/physics?searchtype=author&query=London%2C+R+A">Richard A. London</a>, <a href="/search/physics?searchtype=author&query=Celliers%2C+P+M">Peter M. Celliers</a>, <a href="/search/physics?searchtype=author&query=Nilsen%2C+J">Joseph Nilsen</a>, <a href="/search/physics?searchtype=author&query=Whitley%2C+H+D">Heather D. Whitley</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="2008.01271v1-abstract-short" style="display: inline;"> Boron carbide (B$_4$C) is of both fundamental scientific and practical interest in inertial confinement fusion (ICF) and high energy density physics experiments. We report the results of a comprehensive computational study of the equation of state (EOS) of B$_4$C in the liquid, warm dense matter, and plasma phases. Our calculations are cross-validated by comparisons with Hugoniot measurements up t… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2008.01271v1-abstract-full').style.display = 'inline'; document.getElementById('2008.01271v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="2008.01271v1-abstract-full" style="display: none;"> Boron carbide (B$_4$C) is of both fundamental scientific and practical interest in inertial confinement fusion (ICF) and high energy density physics experiments. We report the results of a comprehensive computational study of the equation of state (EOS) of B$_4$C in the liquid, warm dense matter, and plasma phases. Our calculations are cross-validated by comparisons with Hugoniot measurements up to 61 megabar from planar shock experiments performed at the National Ignition Facility (NIF). Our computational methods include path integral Monte Carlo, activity expansion, as well as all-electron Green's function Korringa-Kohn-Rostoker and molecular dynamics that are both based on density functional theory. We calculate the pressure-internal energy EOS of B$_4$C over a broad range of temperatures ($\sim$6$\times$10$^3$--5$\times$10$^8$ K) and densities (0.025--50 g/cm$^{3}$). We assess that the largest discrepancies between theoretical predictions are $\lesssim$5% near the compression maximum at 1--2$\times10^6$ K. This is the warm-dense state in which the K shell significantly ionizes and has posed grand challenges to theory and experiment. By comparing with different EOS models, we find a Purgatorio model (LEOS 2122) that agrees with our calculations. The maximum discrepancies in pressure between our first-principles predictions and LEOS 2122 are $\sim$18% and occur at temperatures between 6$\times$10$^3$--2$\times$10$^5$ K, which we believe originate from differences in the ion thermal term and the cold curve that are modeled in LEOS 2122 in comparison with our first-principles calculations. In addition, we have developed three new equation of state models and applied them to 1D hydrodynamic simulations of a polar direct-drive NIF implosion, demonstrating that these new models are now available for future ICF design studies. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2008.01271v1-abstract-full').style.display = 'none'; document.getElementById('2008.01271v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 3 August, 2020; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> August 2020. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Comments:</span> <span class="has-text-grey-dark mathjax">20 pages, 12 figures, 2 tables</span> </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Report number:</span> LLNL-JRNL-812984 </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Journal ref:</span> Phys. Rev. E 102, 053203 (2020) </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/2006.15635">arXiv:2006.15635</a> <span> [<a href="https://arxiv.org/pdf/2006.15635">pdf</a>, <a href="https://arxiv.org/format/2006.15635">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Computational Physics">physics.comp-ph</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Plasma Physics">physics.plasm-ph</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1016/j.hedp.2021.100928">10.1016/j.hedp.2021.100928 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Comparison of ablators for the polar direct drive exploding pusher platform </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/physics?searchtype=author&query=Whitley%2C+H+D">Heather D. Whitley</a>, <a href="/search/physics?searchtype=author&query=Kemp%2C+G+E">G. Elijah Kemp</a>, <a href="/search/physics?searchtype=author&query=Yeamans%2C+C">Charles Yeamans</a>, <a href="/search/physics?searchtype=author&query=Walters%2C+Z">Zachary Walters</a>, <a href="/search/physics?searchtype=author&query=Blue%2C+B+E">Brent E. Blue</a>, <a href="/search/physics?searchtype=author&query=Garbett%2C+W">Warren Garbett</a>, <a href="/search/physics?searchtype=author&query=Schneider%2C+M">Marilyn Schneider</a>, <a href="/search/physics?searchtype=author&query=Craxton%2C+R+S">R. Stephen Craxton</a>, <a href="/search/physics?searchtype=author&query=Garcia%2C+E+M">Emma M. Garcia</a>, <a href="/search/physics?searchtype=author&query=McKenty%2C+P+W">Patrick W. McKenty</a>, <a href="/search/physics?searchtype=author&query=Gatu-Johnson%2C+M">Maria Gatu-Johnson</a>, <a href="/search/physics?searchtype=author&query=Caspersen%2C+K">Kyle Caspersen</a>, <a href="/search/physics?searchtype=author&query=Castor%2C+J+I">John I. Castor</a>, <a href="/search/physics?searchtype=author&query=D%C3%A4ne%2C+M">Markus D盲ne</a>, <a href="/search/physics?searchtype=author&query=Ellison%2C+C+L">C. Leland Ellison</a>, <a href="/search/physics?searchtype=author&query=Gaffney%2C+J">James Gaffney</a>, <a href="/search/physics?searchtype=author&query=Graziani%2C+F+R">Frank R. Graziani</a>, <a href="/search/physics?searchtype=author&query=Klepeis%2C+J">John Klepeis</a>, <a href="/search/physics?searchtype=author&query=Kostinski%2C+N">Natalie Kostinski</a>, <a href="/search/physics?searchtype=author&query=Kritcher%2C+A">Andrea Kritcher</a>, <a href="/search/physics?searchtype=author&query=Lahmann%2C+B">Brandon Lahmann</a>, <a href="/search/physics?searchtype=author&query=Lazicki%2C+A+E">Amy E. Lazicki</a>, <a href="/search/physics?searchtype=author&query=Le%2C+H+P">Hai P. Le</a>, <a href="/search/physics?searchtype=author&query=London%2C+R+A">Richard A. London</a>, <a href="/search/physics?searchtype=author&query=Maddox%2C+B">Brian Maddox</a> , et al. (14 additional authors not shown) </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="2006.15635v2-abstract-short" style="display: inline;"> We examine the performance of pure boron, boron carbide, high density carbon, and boron nitride ablators in the polar direct drive exploding pusher (PDXP) platform. The platform uses the polar direct drive configuration at the National Ignition Facility to drive high ion temperatures in a room temperature capsule and has potential applications for plasma physics studies and as a neutron source. Th… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2006.15635v2-abstract-full').style.display = 'inline'; document.getElementById('2006.15635v2-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="2006.15635v2-abstract-full" style="display: none;"> We examine the performance of pure boron, boron carbide, high density carbon, and boron nitride ablators in the polar direct drive exploding pusher (PDXP) platform. The platform uses the polar direct drive configuration at the National Ignition Facility to drive high ion temperatures in a room temperature capsule and has potential applications for plasma physics studies and as a neutron source. The higher tensile strength of these materials compared to plastic enables a thinner ablator to support higher gas pressures, which could help optimize its performance for plasma physics experiments, while ablators containing boron enable the possiblity of collecting addtional data to constrain models of the platform. Applying recently developed and experimentally validated equation of state models for the boron materials, we examine the performance of these materials as ablators in 2D simulations, with particular focus on changes to the ablator and gas areal density, as well as the predicted symmetry of the inherently 2D implosion. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2006.15635v2-abstract-full').style.display = 'none'; document.getElementById('2006.15635v2-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 30 December, 2020; <span class="has-text-black-bis has-text-weight-semibold">v1</span> submitted 28 June, 2020; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> June 2020. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Report number:</span> LLNL-JRNL-803851 </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1902.00667">arXiv:1902.00667</a> <span> [<a href="https://arxiv.org/pdf/1902.00667">pdf</a>, <a href="https://arxiv.org/format/1902.00667">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Chemical Physics">physics.chem-ph</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Other Condensed Matter">cond-mat.other</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Plasma Physics">physics.plasm-ph</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevB.99.165103">10.1103/PhysRevB.99.165103 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Equation of state of warm-dense boron nitride combining computation, modeling, and experiment </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/physics?searchtype=author&query=Zhang%2C+S">Shuai Zhang</a>, <a href="/search/physics?searchtype=author&query=Lazicki%2C+A">Amy Lazicki</a>, <a href="/search/physics?searchtype=author&query=Militzer%2C+B">Burkhard Militzer</a>, <a href="/search/physics?searchtype=author&query=Yang%2C+L+H">Lin H. Yang</a>, <a href="/search/physics?searchtype=author&query=Caspersen%2C+K">Kyle Caspersen</a>, <a href="/search/physics?searchtype=author&query=Gaffney%2C+J+A">Jim A. Gaffney</a>, <a href="/search/physics?searchtype=author&query=D%C3%A4ne%2C+M+W">Markus W. D盲ne</a>, <a href="/search/physics?searchtype=author&query=Pask%2C+J+E">John E. Pask</a>, <a href="/search/physics?searchtype=author&query=Johnson%2C+W+R">Walter R. Johnson</a>, <a href="/search/physics?searchtype=author&query=Sharma%2C+A">Abhiraj Sharma</a>, <a href="/search/physics?searchtype=author&query=Suryanarayana%2C+P">Phanish Suryanarayana</a>, <a href="/search/physics?searchtype=author&query=Johnson%2C+D+D">Duane D. Johnson</a>, <a href="/search/physics?searchtype=author&query=Smirnov%2C+A+V">Andrey V. Smirnov</a>, <a href="/search/physics?searchtype=author&query=Sterne%2C+P+A">Philip A. Sterne</a>, <a href="/search/physics?searchtype=author&query=Erskine%2C+D">David Erskine</a>, <a href="/search/physics?searchtype=author&query=London%2C+R+A">Richard A. London</a>, <a href="/search/physics?searchtype=author&query=Coppari%2C+F">Federica Coppari</a>, <a href="/search/physics?searchtype=author&query=Swift%2C+D">Damian Swift</a>, <a href="/search/physics?searchtype=author&query=Nilsen%2C+J">Joseph Nilsen</a>, <a href="/search/physics?searchtype=author&query=Nelson%2C+A+J">Art J. Nelson</a>, <a href="/search/physics?searchtype=author&query=Whitley%2C+H+D">Heather D. Whitley</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1902.00667v1-abstract-short" style="display: inline;"> The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and experimental capabilities to investigate warm-dense boron nitride (BN). The simulation methodologies include path integral Monte Carlo (PIMC), several density functio… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1902.00667v1-abstract-full').style.display = 'inline'; document.getElementById('1902.00667v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1902.00667v1-abstract-full" style="display: none;"> The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and experimental capabilities to investigate warm-dense boron nitride (BN). The simulation methodologies include path integral Monte Carlo (PIMC), several density functional theory (DFT) molecular dynamics methods [plane-wave pseudopotential, Fermi operator expansion (FOE), and spectral quadrature (SQ)], activity expansion (ACTEX), and all-electron Green's function Korringa-Kohn-Rostoker (MECCA), and compute the pressure and internal energy of BN over a broad range of densities ($蟻$) and temperatures ($T$). Our experiments were conducted at the Omega laser facility and measured the Hugoniot of BN to unprecedented pressures (12--30 Mbar). The EOSs computed using different methods cross validate one another, and the experimental Hugoniot are in good agreement with our theoretical predictions. We assess that the largest discrepancies between theoretical predictions are $<$4% in pressure and $<$3% in energy and occur at $10^6$ K. We find remarkable consistency between the EOS from DFT calculations performed on different platforms and using different exchange-correlation functionals and those from PIMC using free-particle nodes. This provides strong evidence for the accuracy of both PIMC and DFT in the warm-dense regime. Moreover, SQ and FOE data have significantly smaller error bars than PIMC, and so represent significant advances for efficient computation at high $T$. We also construct tabular EOS models and clarify the ionic and electronic structure of BN over a broad $T-蟻$ range and quantify their roles in the EOS. The tabular models may be utilized for future simulations of laser-driven experiments that include BN as a candidate ablator material. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1902.00667v1-abstract-full').style.display = 'none'; document.getElementById('1902.00667v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 2 February, 2019; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> February 2019. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Comments:</span> <span class="has-text-grey-dark mathjax">19 pages, 14 figures, 4 tables</span> </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Journal ref:</span> Phys. Rev. B 99, 165103 (2019) </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1508.04113">arXiv:1508.04113</a> <span> [<a href="https://arxiv.org/pdf/1508.04113">pdf</a>, <a href="https://arxiv.org/format/1508.04113">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Computational Physics">physics.comp-ph</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevB.92.235203">10.1103/PhysRevB.92.235203 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> The effect of hydrostatic pressure and uniaxial strain on the electronic structure of Pb$_{\text{1-x}}$Sn$_{\text{x}}$Te </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/physics?searchtype=author&query=Geilhufe%2C+M">Matthias Geilhufe</a>, <a href="/search/physics?searchtype=author&query=Nayak%2C+S+K">Sanjeev K. Nayak</a>, <a href="/search/physics?searchtype=author&query=Thomas%2C+S">Stefan Thomas</a>, <a href="/search/physics?searchtype=author&query=D%C3%A4ne%2C+M">Markus D盲ne</a>, <a href="/search/physics?searchtype=author&query=Tripathi%2C+G+S">Gouri S. Tripathi</a>, <a href="/search/physics?searchtype=author&query=Entel%2C+P">Peter Entel</a>, <a href="/search/physics?searchtype=author&query=Hergert%2C+W">Wolfram Hergert</a>, <a href="/search/physics?searchtype=author&query=Ernst%2C+A">Arthur Ernst</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1508.04113v1-abstract-short" style="display: inline;"> The electronic structure of Pb$_{1-x}$Sn$_{x}$Te is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in the framework of density functional theory. For all concentrations $x$, Pb$_{1-x}$Sn$_{x}$Te is a direct semiconductor with a narrow band gap. In contrast to pure lead telluride, tin telluride shows an inverted band characteristic close to the Fermi energy. It will… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1508.04113v1-abstract-full').style.display = 'inline'; document.getElementById('1508.04113v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1508.04113v1-abstract-full" style="display: none;"> The electronic structure of Pb$_{1-x}$Sn$_{x}$Te is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in the framework of density functional theory. For all concentrations $x$, Pb$_{1-x}$Sn$_{x}$Te is a direct semiconductor with a narrow band gap. In contrast to pure lead telluride, tin telluride shows an inverted band characteristic close to the Fermi energy. It will be shown that this particular property can be tuned, first, by alloying PbTe and SnTe and, second, by applying hydrostatic pressure or uniaxial strain. Furthermore, the magnitude of strain needed to switch between the regular and inverted band gap can be tuned by the alloy composition. Thus, there is range of potential usage of Pb$_{1-x}$Sn$_{x}$Te for spintronic applications. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1508.04113v1-abstract-full').style.display = 'none'; document.getElementById('1508.04113v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 17 August, 2015; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> August 2015. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Journal ref:</span> Phys. Rev. B 92, 235203 (2015) </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1302.4809">arXiv:1302.4809</a> <span> [<a href="https://arxiv.org/pdf/1302.4809">pdf</a>, <a href="https://arxiv.org/format/1302.4809">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Chemical Physics">physics.chem-ph</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1016/j.jpcs.2014.05.014">10.1016/j.jpcs.2014.05.014 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> On a Solution of the Self-Interaction Problem in Kohn-Sham Density Functional Theory </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/physics?searchtype=author&query=D%C3%A4ne%2C+M">M. D盲ne</a>, <a href="/search/physics?searchtype=author&query=Gonis%2C+A">A. Gonis</a>, <a href="/search/physics?searchtype=author&query=Nicholson%2C+D+M">D. M. Nicholson</a>, <a href="/search/physics?searchtype=author&query=Stocks%2C+G+M">G. M. Stocks</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1302.4809v2-abstract-short" style="display: inline;"> We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional derivative of the Coulomb energy with respect to the density, where the Coulomb energy is calculated explicitly in terms of the pair density of the Kohn-Sham orbit… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1302.4809v2-abstract-full').style.display = 'inline'; document.getElementById('1302.4809v2-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1302.4809v2-abstract-full" style="display: none;"> We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional derivative of the Coulomb energy with respect to the density, where the Coulomb energy is calculated explicitly in terms of the pair density of the Kohn-Sham orbitals. This is accomplished by taking advantage of an orthonormal and complete basis that is an explicit functional of the density that then allows for the functional differentiation of the pair density with respect to the density to be performed explicitly. This approach leads to a new formalism that provides an analytic, closed-form determination of the exchange potential. This method is applied to one-dimensional model systems and to the atoms Helium through Krypton based on an exchange only implementation. Comparison of our total energies (denoted SIF) to those obtained using the usual Hartree-Fock (HF) and optimized effective potential (OEP) methods reveals the hierarchy $E_{\rm HF} \le E_{\rm OEP} \le E_{\rm SIF}$ that is indicative of the greater variation freedom implicit in the former two methods. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1302.4809v2-abstract-full').style.display = 'none'; document.getElementById('1302.4809v2-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 13 January, 2014; <span class="has-text-black-bis has-text-weight-semibold">v1</span> submitted 20 February, 2013; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> February 2013. </p> </li> </ol> <div class="is-hidden-tablet">  <span class="help" style="display: inline-block;"><a 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