Piotr de Silva

Piotr de Silva

Adjunkt

DTU ENERGI
Institut for Energikonvertering og -lagring

Danmarks Tekniske Universitet

Anker Engelunds Vej

Bygning 301, rum 114

2800 Kgs. Lyngby

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2019
 

Correcting DFT errors through v-representable density partitioning

de Silva, Piotr ; Zhu, Tianyu ; Voorhis, Troy Van
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 256
Presented at:
256th ASC National Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    År: 2019

 

Extracting Design Principles for Efficient Thermally Activated Delayed Fluorescence (TADF) from a Simple Four-State Model

de Silva, Piotr ; Kim, Changhae Andrew ; Zhu, Tianyu ; Voorhis, Troy Van
in: Chemistry of Materials, vol: 31, issue: 17, pages: 6995-7006

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.chemmater.9b01601

 

On the Inverted Singlet-Triplet Gaps and Their Relevance to Thermally-Activated Delayed Fluorescence

de Silva, Piotr
in: The Journal of Physical Chemistry Letters, vol: 10, issue: 18, pages: 5674-5679

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.jpclett.9b02333

 

Self-Attractive Hartree partitioning for density-based embedding

de Silva, Piotr ; Van Voorhis, Troy ; Zhu, Tianyu
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 257

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    År: 2019

 

Static and dynamic energetic disorder in OLED materials

de Silva, Piotr ; Voorhis, Troy Van
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 256
Presented at:
256th ASC National Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    År: 2019

 

Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers

Fornari, Rocco P. ; de Silva, Piotr
in: Chemistry: A European Journal, vol: 25, issue: 64, pages: 14651-14658

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1002/chem.201903227

2018
 

Charge Transfer in Molecular Materials

Zhu, Tianyu ; Voorhis, Troy Van ; de Silva, Piotr
part of: Handbook of Materials Modeling, 2018, Springer

Type: Book chapter (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1007/978-3-319-42913-7_7-1

 

QM/MM Study of Static and Dynamic Energetic Disorder in the Emission Layer of an Organic Light-Emitting Diode

de Silva, Piotr ; Voorhis, Troy Van
in: The Journal of Physical Chemistry Letters, vol: 9, pages: 1329-1334

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1021/acs.jpclett.8b00040

2017
 

Long-range interactions from the many-pair expansion: A different avenue to dispersion in DFT

de Silva, Piotr ; Zhu, Tianyu ; Voorhis, Troy Van
in: Journal of Chemical Physics, vol: 146

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: https://doi.org/10.1063/1.4973728

 

Self-Attractive Hartree Decomposition: Partitioning Electron Density into Smooth Localized Fragments

Zhu, Tianyu ; de Silva, Piotr ; Voorhis, Troy Van
in: Journal of Chemical Theory and Computation

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    År: 2017     |    DOI: https://doi.org/10.1021/acs.jctc.7b00931

 

Shorter Exciton Lifetimes via an External Heavy‐Atom Effect: Alleviating the Effects of Bimolecular Processes in Organic Light‐Emitting Diodes

Einzinger, Markus ; Zhu, Tianyu ; de Silva, Piotr ; Belger, Christian ; Swager, Timothy M. ; Voorhis, Troy Van ; Baldo, Marc A.
in: Advanced Materials, vol: 29, issue: 40

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: https://doi.org/0.1002/adma.201701987

2016
  PDF

Many-electron expansion: A density functional hierarchy for strongly correlated systems

Zhu, Tianyu ; de Silva, Piotr ; van Aggelen, Helen ; Van Voorhis, Troy
in: Physical Review B, vol: 93, issue: 20

Type: Journal article

Status: Published     |    År: 2016     |    DOI: https://doi.org/10.1103/PhysRevB.93.201108

 

Visualizing and Quantifying Interactions in the Excited State

Vannay, Laurent ; Bremond, Eric ; de Silva, Piotr ; Corminboeuf, Clemence
in: Chemistry-a European Journal, vol: 22, issue: 51, pages: 18442-18449

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2016     |    DOI: https://doi.org/10.1002/chem.201603914

2015
 

Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

de Silva, Piotr ; Corminboeuf, Clemence
in: Journal of Chemical Physics, vol: 143

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1063/1.4931628

 

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

de Silva, Piotr ; Corminboeuf, Clemence
in: Journal of Chemical Physics, vol: 142, issue: 7

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1063/1.4908148

2014
 

Atomic shell structure from the Single-Exponential Decay Detector

de Silva, Piotr ; Korchowiec, Jacek ; Wesolowski, Tomasz A.
in: Journal of Chemical Physics, vol: 140, issue: 16

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1063/1.4871501

 

Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap

de Silva, Piotr ; Corminboeuf, Clemence
in: Journal of Chemical Theory and Computation, vol: 10, issue: 9, pages: 3745-3756

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1021/ct500490b

2013
 

Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)

de Silva, Piotr ; Korchowiec, Jacek ; Ram, Nirmal J. S. ; Wesolowski, Tomasz A.
in: Chimia, vol: 67, issue: 4, pages: 253-256
Presented at:
SCS Fall Meeting 2012

Type: Conference article (Peer reviewed)

Status: Published     |    År: 2013     |    DOI: https://doi.org/10.2533/chimia.2013.253

2012
 

Application of Explicitly Localized Molecular Orbitals to Electronic Structure Calculations

de Silva, Piotr ; Makowski, Marcin ; Korchowiec, Jacek
in: Chimia, vol: 66, issue: 4, pages: 178-181
Presented at:
SCS Fall Meeting 2011

Type: Conference article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.2533/chimia.2012.178

 

Exact non-additive kinetic potentials in realistic chemical systems

de Silva, Piotr ; Wesolowski, Tomasz A.
in: Journal of Chemical Physics, vol: 137, issue: 9

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1063/1.4749573

 

Fast orbital localization scheme in molecular fragments resolution

de Silva, Piotr ; Giebultowski, Marek ; Korchowiec, Jacek
in: Physical Chemistry Chemical Physics, vol: 14, issue: 2, pages: 546-552

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1039/c1cp21530b

 

Kinetic-energy/fisher-information indicators of chemical bonds

Nalewajski, Roman F. ; de Silva, Piotr ; Mrozek, Janusz
part of: Theoretical and Computational Developments in Modern Density Functional Theory, pages: 561-588, 2012, Nova publishers

Type: Book chapter (Peer reviewed)

Status: Published     |    År: 2012

  PDF

Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis sets

de Silva, Piotr ; Wesolowski, Tomasz A.
in: Physical Review A (Atomic, Molecular and Optical Physics), vol: 85, issue: 3

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1103/PhysRevA.85.032518

 

Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function

de Silva, Piotr ; Korchowiec, Jacek ; Wesolowski, Tomasz A.
in: ChemPhysChem, vol: 13, issue: 15, pages: 3462-3465

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1002/cphc.201200500

2011
 

Energy Partitioning Scheme Based on Self-Consistent Method for Subsystems: Populational Space Approach

de Silva, Piotr ; Korchowiec, Jacek
in: Journal of Computational Chemistry, vol: 32, issue: 6, pages: 1054-1064

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2011     |    DOI: https://doi.org/10.1002/jcc.21685

2010
 

Elongation Cutoff Technique at Kohn-Sham Level of Theory

Korchowiec, Jacek ; de Silva, Piotr ; Makowski, Marcin ; Gu, Feng Long ; Aoki, Yuriko
in: International Journal of Quantum Chemistry, vol: 110, issue: 12, pages: 2130-2139

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2010     |    DOI: https://doi.org/10.1002/qua.22562

 

Use of non-additive Fisher information in probing chemical bonds

Nalewajski, Roman F. ; de Silva, Piotr ; Mrozek, Janusz
in: Journal of Molecular Structure: THEOCHEM, vol: 954, pages: 57-74

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2010     |    DOI: https://doi.org/10.1016/j.theochem.2010.01.028