Jacques K. Desmarais

Physics and Astronomy · Physical Sciences

15h-index955citations69works2.82yr avg
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Research Topics

Advanced Chemical Physics Studies(13), X-ray Diffraction in Crystallography(11), Geophysical and Geoelectrical Methods(9), Geophysical Methods and Applications(9), Advanced Condensed Matter Physics(9)

Publications69 total

Model density approach to Ewald summations
arXiv (Cornell University)·2026Open Access
Model density approach to Ewald summations
ArXiv.org·2026Open Access
Spherical to Cartesian coordinates transformation for solid harmonics revisited: Construction of the Hartree potential
The Journal of Chemical Physics·2025
Physical spin torques from exactly constrained exchange-correlation torques
arXiv (Cornell University)·2025Open Access
Meta-Generalized Gradient Approximation Made Magnetic
Physical Review Letters·2025· 7 cited
Accelerated linear algebra for large scale DFT calculations of materials on CPU/GPU architectures with CRYSTAL
The Journal of Chemical Physics·2025
Spherical to Cartesian Coordinates Transformation for Solid Harmonics Revisited
arXiv (Cornell University)·2024Open Access
The Electron‐Density Distribution of UCl<sub>4</sub> and Its Topology from X‐ray Diffraction
Angewandte Chemie International Edition·2024· 1 citedOpen Access
The Electron‐Density Distribution of UCl<sub>4</sub> and Its Topology from X‐ray Diffraction
Angewandte Chemie·2024· 1 citedOpen Access
Electron Localization Function for Noncollinear Spins
Physical Review Letters·2024· 14 cited
Meta-Generalized-Gradient Approximation made Magnetic
arXiv (Cornell University)·2024Open Access
Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe<sub>2</sub>
The Journal of Physical Chemistry Letters·2024· 5 cited
Spin Currents via the Gauge Principle for Meta-Generalized Gradient Exchange-Correlation Functionals
Physical Review Letters·2024· 8 cited
Electron localization function for non-collinear spins
arXiv (Cornell University)·2024Open Access
Generalized Kohn-Sham approach for the electronic band structure of spin-orbit coupled materials
Physical Review Materials·2024· 8 cited
Spin-currents via the gauge-principle for meta-generalized-gradient exchange-correlation functionals
arXiv (Cornell University)·2024Open Access
Structural relaxation of materials with spin-orbit coupling: Analytical forces in spin-current DFT
Physical review. B./Physical review. B·2023· 7 citedOpen Access
Generalized Kohn-Sham Approach for the Electronic Band Structure of Spin-Orbit Coupled Materials
arXiv (Cornell University)·2023Open Access
Hidden Relaxation Term in Approximate Treatments of Responses to Electric and Magnetic Fields
arXiv (Cornell University)·2023Open Access
First-principles calculation of the optical rotatory power of periodic systems: Modern theory with modern functionals
Physical review. B./Physical review. B·2023· 9 cited
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Frequent Co-authors

Alessandro Erba(27), Jean‐Pierre Flament(12), John S. Tse(7), Bernard Kirtman(6), Richard S. Smith(6), Silvia Casassa(5), Alessandro Cossard(5), Giovanni Vignale(5), Stefano Pittalis(5), Carlo Gatti(4), Bartolomeo Civalleri(3), Yuanming Pan(3), Roberto Dovesi(3), Anna Maria Ferrari(3), Michel Rérat(3), Kristina Lekin(3), Alicea A. Leitch(3), Abdeljalil Assoud(3), Wenjun Yong(3), Serge Desgreniers(3)