N. A. W. Holzwarth

Wake Forest University — United States

Engineering · Physical Sciences

38h-index7.0kcitations166works2.32yr avg
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Research Topics

Advancements in Battery Materials(57), Advanced Battery Materials and Technologies(46), Advanced Chemical Physics Studies(37), Graphene research and applications(23), Chemical Synthesis and Characterization(19)

Publications166 total

A Systematic Investigation of Reliable Methods for Calculating Ionic Conductivity in Solid Electrolytes by Combining Machine-Learned Potentials Trained from First Principles Molecular Dynamics and Statistical Analysis
ECS Meeting Abstracts·2025
Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials
The Journal of Chemical Physics·2025· 5 citedOpen Access
Computational investigation of the structural and electrolyte properties of the extended family of lithium (thio)boracite materials: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>Li</mml:mi></mml:mrow><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mn>7</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mn>12</mml:mn></mml:msub><mml:mi>Cl</mml:mi></mml:math> and beyond
Physical Review Materials·2024· 2 cited
Erratum: First-principles simulations of Li boracites <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">B</mml:mi><mml:mn>7</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>12</mml:mn></mml:msub><mml:mi>Cl</mml:mi></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>5</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">B</mml:mi><mml:mn>7</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mrow><mml:mn>12.5</mml:mn></mml:mrow></mml:msub><mml:mi>Cl</mml:mi></mml:mrow></mml:math> [Phys. Rev. Materials <b>6</b>, 025401 (2022)]
Physical Review Materials·2023Open Access
Simulations and Analyses of Li<sub>4</sub> and Li<sub>6</sub> Boracites and Thioboraocites As Promising Li Ion Conducting Electrolytes
ECS Meeting Abstracts·2022
First-principles simulations to understand the structural and electrolyte properties of idealized <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mrow><mml:mn>7.5</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi mathvariant="normal">B</mml:mi><mml:mn>10</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mn>18</mml:mn></mml:msub><mml:msub><mml:mi>X</mml:mi><mml:mrow><mml:mn>1.5</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mo>(</mml:mo><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mi>Cl</mml:mi><mml:mo>,</mml:mo><mml:mo> </mml:mo><mml:mi>Br</mml:mi><mml:mo>,</mml:mo><mml:mo> </mml:mo><mml:mi mathvariant="normal">I</mml:mi><mml:mo>)</mml:mo></mml:mrow></mml:math>
Physical Review Materials·2022· 4 cited
Cubic spline solver for generalized density functional treatments of atoms and generation of atomic datasets for use with exchange-correlation functionals including meta-GGA
Physical review. B./Physical review. B·2022· 16 cited
First-principles simulations of Li boracites <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">B</mml:mi><mml:mn>7</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>12</mml:mn></mml:msub><mml:mi>Cl</mml:mi></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>5</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">B</mml:mi><mml:mn>7</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mrow><mml:mn>12.5</mml:mn></mml:mrow></mml:msub><mml:mi>Cl</mml:mi></mml:mrow></mml:math>
Physical Review Materials·2022· 6 cited
First Principles Simulations to Understand the Structural and Electrolyte Properties of Idealized Li<sub>7.5</sub>B<sub>10</sub>S<sub>18</sub>X<sub>1.5</sub> (X = Cl, Br, I) Li Superionic Conductors Recently Identified in the Experimental Literature
ECS Meeting Abstracts·2021
Computational Investigation of Known and Predicted Li Boracites Li<sub>4</sub>B<sub>7</sub>O<sub>12</sub>Cl and Li<sub>4</sub>B<sub>7</sub>S<sub>12</sub>Cl as Solid Electrolytes Having Possible Applications for Developing All Solid-state Li Ion Batteries
ECS Meeting Abstracts·2021
Computational study of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>BO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>BN</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> II: Stability analysis of pure phases and of model interfaces with Li anodes
Physical Review Materials·2021· 6 citedOpen Access
Computational study of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>BO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>BN</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> I: Electrolyte properties of pure and doped crystals
Physical Review Materials·2021· 3 cited
Calculation of optical properties with spin-orbit coupling for warm dense matter
Computer Physics Communications·2021· 8 cited
Li 3 BO 3 and Li 3 BN 2 : Computational study of structural and electrolyte properties of pure and doped crystals
Bulletin of the American Physical Society·2021
Computational and experimental (re)investigation of the structural and electrolyte properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">P</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:mrow><mml:mo>,</mml:mo><mml:mo> </mml:mo><mml:mrow><mml:msub><mml:mi>Na</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">P</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:mrow></mml:math>, and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Na</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">P</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:mrow></mml:math>
Physical Review Materials·2020· 7 citedOpen Access
Continuity of phonon dispersion curves in layered ionic crystals
Bulletin of the American Physical Society·2020
Prediction and analysis of a sodium ion electrolyte: Li 2 Na 2 P 2 S 6
Bulletin of the American Physical Society·2020
The Abinitproject: Impact, environment and recent developments
Computer Physics Communications·2019· 696 citedOpen Access
Continuity of phonon dispersion curves in layered ionic materials
Journal of Physics Condensed Matter·2019· 4 cited
Characterization of Na<sub>4</sub>P<sub>2</sub>S<sub>6</sub> and Li<sub>2</sub>Na<sub>2</sub>P<sub>2</sub>S<sub>6</sub> As Potential Electrolytes for Na Ion Batteries
ECS Meeting Abstracts·2019
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Frequent Co-authors

Nicholas Lepley(5), F. Jollet(4), Marc Torrent(4), Alan Tackett(4), G. Eric Matthews(4), Ying Zeng(4), Steven G. Louie(4), Yaojun A. Du(4), S. Rabii(4), Sohrab Rabii(3), L. A. Girifalco(3), Kurt Lejaeghere(2), Matteo Giantomassi(2), Xavier Gonze(2), D. R. Hamann(2), Gian‐Marco Rignanese(2), Michiel J. van Setten(2), Stefaan Cottenier(2), R. T. Williams(2), Michael D. Gross(2)