Basel Universität

Selected Publications

2017
[127] "High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride"
, , , , , ,
Physical Review B
95, 104105 (2017).
doi:10.1103/PhysRevB.95.104105 [bibtex] [pdf]
[126] "The Elephant in the Room of Density Functional Theory Calculations"
, , , , , ,
The Journal of Physical Chemistry Letters
8, 1449-1457 (2017).
doi:10.1021/acs.jpclett.7b00255 [bibtex] [pdf]
[125] "Hydroxyl-Induced Partial Charge States of Single Porphyrins on Titania Rutile"
, , , , , , , , , , , , ,
The Journal of Physical Chemistry C
121, 3607-3614 (2017).
doi:10.1021/acs.jpcc.6b11873 [bibtex]
[124] "Accelerated materials design approaches based on structural classification: application to low enthalpy high pressure phases of $\mbox{SH}_{3}$ and $\mbox{SeH}_{3}$"
, ,
Novel Superconducting Materials
3, 6–13 (2017).
doi:10.1515/nsm-2017-0002 [bibtex] [pdf]
2016
[123] "Discovery of a Superconducting Cu–Bi Intermetallic Compound by High-Pressure Synthesis"
, , , , , , , ,
Angewandte Chemie International Edition
1521-3773 (2016).
doi:10.1002/anie.201605902 [bibtex]
[122] "Organometallic Bonding in an Ullmann-Type On-Surface Chemical Reaction Studied by High-Resolution Atomic Force Microscopy"
, , , , , , , ,
Small
1613-6829 (2016).
doi:10.1002/smll.201601216 [bibtex]
[121] "Computationally Efficient Characterization of Potential Energy Surfaces Based on Fingerprint Distances"
,
The Journal of Chemical Physics
145, 034101 (2016).
doi:10.1063/1.4956461 [bibtex] [pdf]
[120] "Ultralow Thermal Conductivity in Full Heusler Semiconductors"
, , , , , , , ,
Physical Review Letters
117, 046602 (2016).
doi:10.1103/PhysRevLett.117.046602 [bibtex] [pdf]
[119] "Reproducibility in density functional theory calculations of solids"
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Science
351, aad3000 (2016).
doi:10.1126/science.aad3000 [bibtex] [pdf]
[118] "ZnSb Polymorphs with Improved Thermoelectric Properties"
, , , , ,
Chemistry of Materials
(2016).
doi:10.1021/acs.chemmater.5b03856 [bibtex] [pdf]
[117] "Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures"
, , , , ,
Chapter in Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics (Ross Walker, ed.)
(2016).
doi:10.1002/9781118670712 [bibtex]
[116] "Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure"
, , , , , , , ,
Physical Review B
93, 020508 (2016).
doi:10.1103/PhysRevB.93.020508 [bibtex] [pdf]
[115] "A fingerprint based metric for measuring similarities of crystalline structures"
, , , , , , , , , ,
The Journal of Chemical Physics
144, 034203 (2016).
doi:10.1063/1.4940026 [bibtex] [pdf]
[114] "A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments"
, , , ,
The Journal of Chemical Physics
144, 014103 (2016).
doi:10.1063/1.4939125 [bibtex] [pdf]
[113] "Novel crystal structures for lithium-silicon alloy predicted by minima hopping method"
, , , , , ,
Journal of Alloys and Compounds
655, 147 (2016).
doi:10.1016/j.jallcom.2015.09.101 [bibtex]
2015
[112] "Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile $Ti\mbox{O}_{2}$ (110)"
, , , , , , , , ,
The Journal of Chemical Physics
143, 094202 (2015).
doi:10.1063/1.4929608 [bibtex] [pdf]
[111] "Chain-like structure elements in $\mbox{Ni}_{40}\mbox{Ta}_{60}$ metallic glasses observed by scanning tunneling microscopy"
, , , , , , , ,
Scientific Reports
5, 13143 (2015).
doi:10.1038/srep13143 [bibtex] [pdf]
[110] "Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network"
, , ,
Physical Review B
92, 045131 (2015).
doi:10.1103/PhysRevB.92.045131 [bibtex] [pdf]
[109] "Low-density silicon allotropes for photovoltaic applications"
, , , ,
Physical Review B
92, 014101 (2015).
doi:10.1103/PhysRevB.92.014101 [bibtex] [pdf]
[108] "Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction"
, , , , ,
Chemistry of Materials
27, 4562 (2015).
doi:10.1021/acs.chemmater.5b00716 [bibtex] [pdf]
[107] "Accurate and efficient linear scaling DFT calculations with universal applicability"
, , , , , ,
Physical Chemistry Chemical Physics
31360 (2015).
doi:10.1039/C5CP00437C [bibtex] [pdf]
[106] "Extended Halogen Bonding between Fully Fluorinated Aromatic Molecules"
, , , , , , ,
ACS Nano
9, 2574 (2015).
doi:10.1021/nn505876n [bibtex]
[105] "Novel phases of lithium-aluminum binaries from first-principles structural search"
, , , , , , ,
The Journal of Chemical Physics
142, 024710 (2015).
doi:10.1063/1.4905141 [bibtex] [pdf]
[104] "Stabilized Quasi-Newton Optimization of Noisy Potential Energy Surfaces"
, , ,
The Journal of Chemical Physics
142, 034112 (2015).
doi:10.1063/1.4905665 [bibtex] [pdf]
2014
[103] "Energetic and vibrational analysis of hydrogenated silicon $m$ vacancies above saturation"
, , , , ,
Physical Review B
90, 054117 (2014).
doi:10.1103/PhysRevB.90.054117 [bibtex] [pdf]
[102] "Isomerism and Structural Fluxionality in the $\mbox{Au}_{26}$ and $\mbox{Au}_{26}^{-}$ Nanoclusters"
, , , , , , , ,
ACS Nano
8, 7413–7422 (2014).
doi:10.1021/nn502641q [bibtex] [pdf]
[101] "Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways"
, , ,
The Journal of Chemical Physics
140, 214102 (2014).
doi:10.1063/1.4878944 [bibtex] [pdf]
[100] "Comment on 'Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach'"
, , , ,
Physical Review Letters
112, 199801 (2014).
doi:10.1103/PhysRevLett.112.199801 [bibtex] [pdf]
[99] "Daubechies wavelets for linear scaling density functional theory"
, , , , , ,
The Journal of Chemical Physics
140, 204110 (2014).
doi:10.1063/1.4871876 [bibtex] [pdf]
[98] "Quantifying the atomic-level mechanics of single long physisorbed molecular chains"
, , , , , , , , , , ,
Proceedings of the National Academy of Sciences of the United States of America
111, 3968–3972 (2014).
doi:10.1073/pnas.1319938111 [bibtex] [pdf]
[97] "First-principles predicted low-energy structures of $\mbox{NaSc}(\mbox{BH}_{4})_{4}$."
, , , ,
The Journal of Chemical Physics
140, 124708–124708 (2014).
doi:10.1063/1.4869194 [bibtex] [pdf]
[96] "Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape"
, , , , ,
Physical Review Letters
112, 083401 (2014).
doi:10.1103/PhysRevLett.112.083401 [bibtex] [pdf]
[95] "Boron aggregation in the ground states of boron-carbon fullerenes"
, , , , , ,
Physical Review B
89, 041404 (2014).
doi:10.1103/PhysRevB.89.041404 [bibtex] [pdf]
2013
[94] "Sodium-gold binaries: novel structures for ionic compounds from an ab initio structural search"
, , , , , , ,
New Journal of Physics
15, 115007 (2013).
doi:10.1088/1367-2630/15/11/115007 [bibtex]
[93] "Metrics for measuring distances in configuration spaces"
, , , , ,
The Journal of chemical physics
139, 184118 (2013).
doi:10.1063/1.4828704 [bibtex] [pdf]
[92] "Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations"
, , , , , , , , , ,
Acs Nano
7, 9098–9105 (2013).
doi:10.1021/nn403672m [bibtex]
[91] "The crystal structure of p-type transparent conductive oxide $\mbox{CuBO}_{2}$"
, , , , , ,
Mrs Communications
3, 157–160 (2013).
doi:10.1557/mrc.2013.21 [bibtex] [pdf]
[90] "Conducting Boron Sheets Formed by the Reconstruction of the $\alpha$-Boron (111) Surface"
, , ,
Physical Review Letters
111, 136101 (2013).
doi:10.1103/PhysRevLett.111.136101 [bibtex] [pdf]
[89] "Prediction of a novel monoclinic carbon allotrope"
, , , ,
European Physical Journal B
86, 383 (2013).
doi:10.1140/epjb/e2013-40639-4 [bibtex] [pdf]
[88] "A customized 3D GPU Poisson solver for free boundary conditions"
, ,
Computer Physics Communications
184, 1815–1820 (2013).
doi:10.1016/j.cpc.2013.02.024 [bibtex]
[87] "Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures"
, , , , , , ,
Physical Review B
88, 024108 (2013).
doi:10.1103/PhysRevB.88.024108 [bibtex] [pdf]
[86] "Carbon structures and defect planes in diamond at high pressure"
, , , , ,
Physical Review B
88, 014102 (2013).
doi:10.1103/PhysRevB.88.014102 [bibtex] [pdf]
[85] "Electrostatic interactions with dielectric samples in scanning probe microscopies"
, ,
Physical Review B
88, 035436 (2013).
doi:10.1103/PhysRevB.88.035436 [bibtex] [pdf]
[84] "Comment on Topological Insulators in Ternary Compounds with a Honeycomb Lattice"
, , , , , , ,
Physical Review Letters
110, 129701 (2013).
doi:10.1103/PhysRevLett.110.129701 [bibtex] [pdf]
[83] "Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations"
, , , , , , ,
The Journal of chemical physics
138, 104109 (2013).
doi:10.1063/1.4793260 [bibtex] [pdf]
[82] "Low-Energy Polymeric Phases of Alanates"
, , , , ,
Physical Review Letters
110, 135502 (2013).
doi:10.1103/PhysRevLett.110.135502 [bibtex] [pdf]
2012
[81] "Low-energy structures of zinc borohydride $\mbox{Zn}(\mbox{BH}_{4})_{2}$"
, , , ,
Physical Review B
86, 224110 (2012).
doi:10.1103/PhysRevB.86.224110 [bibtex] [pdf]
[80] "Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications"
, , , ,
Physical Review B
86, 121204 (2012).
doi:10.1103/PhysRevB.86.121204 [bibtex] [pdf]
[79] "Multiscale approach for simulations of Kelvin probe force microscopy with atomic resolution"
, , , , , ,
Physical Review B
86, 075407 (2012).
doi:10.1103/PhysRevB.86.075407 [bibtex] [pdf]
[78] "Novel Structural Motifs in Low Energy Phases of $\mbox{LiAlH}_{4}$"
, , , , ,
Physical Review Letters
108, 205505 (2012).
doi:10.1103/PhysRevLett.108.205505 [bibtex] [pdf]
[77] "Raman activity of $sp^{3}$ carbon allotropes under pressure: A density functional theory study"
, , , , , , ,
Physical Review B
85, 155428 (2012).
doi:10.1103/PhysRevB.85.155428 [bibtex] [pdf]
[76] "High-Pressure Structures of Disilane and Their Superconducting Properties"
, , , , , ,
Physical Review Letters
108, 117004 (2012).
doi:10.1103/PhysRevLett.108.117004 [bibtex] [pdf]
[75] "Crystal Structure of Cold Compressed Graphite"
, , , , , , , , , , , ,
Physical Review Letters
108, 065501 (2012).
doi:10.1103/PhysRevLett.108.065501 [bibtex] [pdf]
2011
[74] "Growth and Structural Properties of $\mbox{Mg}_{N}$ ($N=$10-56) Clusters: Density Functional Theory Study"
, , , ,
Journal of Physical Chemistry A
115, 12307–12314 (2011).
doi:10.1021/jp204442e [bibtex]
[73] "Density functional investigations on structural and electronic properties of anionic and neutral sodium clusters $\mbox{Na}_{N}$ ($N=$40-147): comparison with the experimental photoelectron spectra"
, , ,
Journal of Physics-condensed Matter
23, 405303 (2011).
doi:10.1088/0953-8984/23/40/405303 [bibtex]
[72] "Energy landscape of silicon tetra-interstitials using an optimized classical potential"
, , , ,
Physica Status Solidi B-basic Solid State Physics
248, 2050–2055 (2011).
doi:10.1002/pssb.201147137 [bibtex]
[71] "An enhanced splined saddle method"
,
The Journal of chemical physics
135, 014108 (2011).
doi:10.1063/1.3605539 [bibtex] [pdf]
[70] "Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon"
, , , , ,
Physical Review Letters
106, 225502 (2011).
doi:10.1103/PhysRevLett.106.225502 [bibtex] [pdf]
[69] "Chemical Wiring and Soldering toward All-Molecule Electronic Circuitry"
, , , , , , , ,
Journal of the American Chemical Society
133, 8227–8233 (2011).
doi:10.1021/ja111673x [bibtex]
[68] "The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters"
, , , , ,
The Journal of chemical physics
134, 124302 (2011).
doi:10.1063/1.3569564 [bibtex] [pdf]
[67] "Daubechies wavelets for high performance electronic structure calculations: The BigDFT project"
, , , , ,
Comptes Rendus Mecanique
339, 149–164 (2011).
doi:10.1016/j.crme.2010.12.003 [bibtex] [pdf]
[66] "Low-energy boron fullerenes: Role of disorder and potential synthesis pathways"
, , , , , , ,
Physical Review B
83, 081403 (2011).
doi:10.1103/PhysRevB.83.081403 [bibtex] [pdf]
[65] "Efficient moves for global geometry optimization methods and their application to binary systems"
, ,
The Journal of chemical physics
134, 044106 (2011).
doi:10.1063/1.3530590 [bibtex] [pdf]
2010
[64] "Crystal structure prediction using the minima hopping method"
,
The Journal of chemical physics
133, 224104 (2010).
doi:10.1063/1.3512900 [bibtex] [pdf]
[63] "First-principles prediction of stable SiC cage structures and their synthesis pathways"
, , , , ,
Physical Review B
82, 035431 (2010).
doi:10.1103/PhysRevB.82.035431 [bibtex] [pdf]
[62] "Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods"
, , , , , , , , ,
Physical Review B
81, 214107 (2010).
doi:10.1103/PhysRevB.81.214107 [bibtex] [pdf]
[61] "Structural metastability of endohedral silicon fullerenes"
, , , , , ,
Physical Review B
81, 201405 (2010).
doi:10.1103/PhysRevB.81.201405 [bibtex] [pdf]
[60] "Connecting single conductive polymers to a single functional molecule"
, , , , , , ,
Proceedings 2010 10th IEEE International Conference on Nanotechnology and Joint Symposium with Nano Korea 2010 KINTEX (IEEE-NANO 2010)
940–3 (2010).
doi:10.1109/NANO.2010.5697846 [bibtex]
2009
[59] "ABINIT: First-principles approach to material and nanosystem properties"
, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,
Computer Physics Communications
180, 2582–2615 (2009).
doi:10.1016/j.cpc.2009.07.007 [bibtex] [pdf]
[58] "Adsorption of small NaCl clusters on surfaces of silicon nanostructures"
, , , ,
Nanotechnology
20, 445301 (2009).
doi:10.1088/0957-4484/20/44/445301 [bibtex] [pdf]
[57] "Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures"
, , , , ,
The Journal of chemical physics
131, 034103 (2009).
doi:10.1063/1.3166140 [bibtex] [pdf]
[56] "Structure and stability of semiconductor tip apexes for atomic force microscopy"
, , , , ,
Nanotechnology
20, 264015 (2009).
doi:10.1088/0957-4484/20/26/264015 [bibtex]
[55] "A Minima Hopping Study of All-Atom Protein Folding and Structure Prediction"
, , ,
Journal of Physical Chemistry B
113, 7315–7321 (2009).
doi:10.1021/jp8106793 [bibtex] [pdf]
[54] "The performance of minima hopping and evolutionary algorithms for cluster structure prediction"
, , ,
The Journal of chemical physics
130, 144108 (2009).
doi:10.1063/1.3097197 [bibtex] [pdf]
[53] "Structure of large gold clusters obtained by global optimization using the minima hopping method"
, , , ,
Physical Review B
79, 041405 (2009).
doi:10.1103/PhysRevB.79.041405 [bibtex] [pdf]
2008
[52] "Daubechies wavelets as a basis set for density functional pseudopotential calculations"
, , , , , , , , , ,
The Journal of chemical physics
129, 014109 (2008).
doi:10.1063/1.2949547 [bibtex] [pdf]
[51] "Ubiquitous mechanisms of energy dissipation in noncontact atomic force microscopy"
, , , , ,
Physical Review Letters
100, 236106 (2008).
doi:10.1103/PhysRevLett.100.236106 [bibtex] [pdf]
[50] "Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization"
, ,
Physical Review E
77, 056707 (2008).
doi:10.1103/PhysRevE.77.056707 [bibtex] [pdf]
2007
[49] "A particle-particle, particle-density algorithm for the calculation of electrostatic interactions of particles with slablike geometry."
, ,
The Journal of chemical physics
127, 224102–224102 (2007).
doi:10.1063/1.2804382 [bibtex] [pdf]
[48] "Efficient and accurate three-dimensional Poisson solver for surface problems"
, ,
The Journal of chemical physics
127, 054704 (2007).
doi:10.1063/1.2754685 [bibtex] [pdf]
[47] "Particle-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditions"
, ,
The Journal of chemical physics
127, 024109 (2007).
doi:10.1063/1.2746328 [bibtex] [pdf]
[46] "Questioning the existence of a unique ground-state structure for Si clusters"
, , , , ,
Physical Review B
75, 085411 (2007).
doi:10.1103/PhysRevB.75.085411 [bibtex] [pdf]
2006
[45] "An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavelet basis"
,
Journal of Computational Physics
217, 312–339 (2006).
doi:10.1016/j.jcp.2006.01.003 [bibtex]
[44] "Efficient solution of Poisson's equation with free boundary conditions"
, , , ,
The Journal of chemical physics
125, 074105 (2006).
doi:10.1063/1.2335442 [bibtex] [pdf]
2005
[43] "Global minimum determination of the Born-Oppenheimer surface within density functional theory"
, ,
Physical Review Letters
95, 055501 (2005).
doi:10.1103/PhysRevLett.95.055501 [bibtex] [pdf]
2004
[42] "Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems"

The Journal of chemical physics
120, 9911–9917 (2004).
doi:10.1063/1.1724816 [bibtex] [pdf]
2003
[41] "Combining multigrid and wavelet ideas to construct more efficient multiscale algorithms"
,
Journal of Theoretical & Computational Chemistry
2, 483–495 (2003).
doi:10.1142/S021963360300063X [bibtex]
[40] "An efficient 3-dim FFT for plane wave electronic structure calculations on massively parallel machines composed of multiprocessor nodes"
, ,
Computer Physics Communications
154, 105–110 (2003).
doi:10.1016/S0010-4655(03)00287-X [bibtex]
[39] "Linear scaling electronic structure methods in chemistry and physics"
,
Computing In Science & Engineering
5, 14–21 (2003).
doi:10.1109/MCISE.2003.1208637 [bibtex]
2002
[38] "Optimization and parallelization of a force field for silicon using OpenMP"

Computer Physics Communications
148, PII S0010-4655(02)00466-6 (2002).
doi:10.1016/S0010-4655(02)00466-6 [bibtex]
[37] "A fourfold coordinated point defect in silicon"
, ,
Physical Review Letters
88, 235501 (2002).
doi:10.1103/PhysRevLett.88.235501 [bibtex] [pdf]
[36] "Improved tensor-product expansions for the two-particle density matrix"
, ,
Physical Review A
65, 032510 (2002).
doi:10.1103/PhysRevA.65.032510 [bibtex] [pdf]
2001
[35] "Linear scaling relaxation of the atomic positions in nanostructures"
, ,
Physical Review B
64, 161102 (2001).
doi:10.1103/PhysRevB.64.161102 [bibtex] [pdf]
[34] "Locality properties and Wannier functions for interacting systems"
,
Solid State Communications
119, 105–109 (2001).
doi:10.1016/S0038-1098(01)00192-2 [bibtex]
2000
[33] "Tight-binding molecular dynamics of shock waves in hydrocarbons"
, , , ,
AIP Conference Proceedings
505, 381-384 (2000).
doi:10.1063/1.1303497 [bibtex]
[32] "Natural Orbital Functional Theory"
,
Chapter in Many-Electron Densities and Reduced Density Matrices (Jerzy Cioslowski, ed.)
165-181 (2000).
doi:10.1007/978-1-4615-4211-7_8 [bibtex]
1999
[31] "Tight-binding molecular dynamics of shock waves in methane"
, , , ,
Physical Review Letters
83, 3896–3899 (1999).
doi:10.1103/PhysRevLett.83.3896 [bibtex] [pdf]
[30] "Linear scaling electronic structure methods"

Reviews of Modern Physics
71, 1085–1123 (1999).
doi:10.1103/RevModPhys.71.1085 [bibtex] [pdf]
[29] "Frequency localization properties of the density matrix and its resulting hypersparsity in a wavelet representation"
,
Physical Review B
59, 7270–7273 (1999).
doi:10.1103/PhysRevB.59.7270 [bibtex] [pdf]
1998
[28] "Algorithms & applications - Solution of multiscale partial differential equations using wavelets"
,
Computers In Physics
12, 548–555 (1998).
doi:10.1063/1.168739 [bibtex]
[27] "Decay properties of the finite-temperature density matrix in metals"

Physical Review B
58, 3501–3502 (1998).
doi:10.1103/PhysRevB.58.3501 [bibtex] [pdf]
[26] "Relativistic separable dual-space Gaussian pseudopotentials from H to Rn"
, ,
Physical Review B
58, 3641–3662 (1998).
doi:10.1103/PhysRevB.58.3641 [bibtex] [pdf]
[25] "Natural orbital functional for the many-electron problem"
,
Physical Review Letters
81, 866–869 (1998).
doi:10.1103/PhysRevLett.81.866 [bibtex] [pdf]
[24] "Linear scaling solution of the Coulomb problem using wavelets"
,
Solid State Communications
105, 665–669 (1998).
doi:10.1016/S0038-1098(97)10241-1 [bibtex]
[23] "Parallel O(N) tight-binding molecular dynamics of polyethylene and compressed methane"
, , , , , ,
Journal of Computer-Aided Materials Design
5, 295–316 (1998).
doi:10.1023/A:1008637113920 [bibtex]
[22]"Wavelets and Their Application: For the Solution of Partial Differential Equations in Physics (Cahiers de physique, 4.)"
(1998). (out of print) [bibtex] [pdf]
1997
[21] "Fast radix 2, 3, 4, and 5 kernels for fast Fourier transformations on computers with overlapping multiply-add instructions"

Siam Journal On Scientific Computing
18, 1605–1611 (1997).
doi:10.1137/S1064827595281940 [bibtex] [pdf]
[20] "Critical assessment of the self-interaction-corrected local-density-functional method and its algorithmic implementation"
,
Physical Review A
55, 1765–1771 (1997).
doi:10.1103/PhysRevA.55.1765 [bibtex] [pdf]
1996
[19] "Separable dual-space Gaussian pseudopotentials"
, ,
Physical Review B
54, 1703–1710 (1996).
doi:10.1103/PhysRevB.54.1703 [bibtex] [pdf]
1995
[18] "Low-complexity Algorithms For Electronic-structure Calculations"

Journal of Computational Physics
118, 261–268 (1995).
doi:10.1006/jcph.1995.1097 [bibtex]
[17] "Tight-binding Electronic-structure Calculations and Tight-binding Molecular-dynamics With Localized Orbitals"
,
Physical Review B
51, 9455–9464 (1995).
doi:10.1103/PhysRevB.51.9455 [bibtex] [pdf]
1994
[16] "Remark On Algorithms To Find Roots of Polynomials"

Siam Journal On Scientific Computing
15, 1059–1063 (1994).
doi:10.1137/0915064 [bibtex]
[15] "Efficient Iterative Diagonalization of Separable Pseudopotential Hamiltonians"

Philosophical Magazine B-physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties
70, 305–308 (1994).
doi:10.1080/01418639408241808 [bibtex]
[14] "Efficient Linear Scaling Algorithm For Tight-binding Molecular-dynamics"
,
Physical Review Letters
73, 122–125 (1994).
doi:10.1103/PhysRevLett.73.122 [bibtex] [pdf]
[13] "Tight binding molecular dynamics"
,
Proceedings Supercomputing '94 (Cat. No.94CH34819)
IEEE Comput. Soc.; ACM; SIAM (1994).
doi:10.1109/SUPERC.1994.344331 [bibtex]
1993
[12] "Integral-representation of the Fermi Distribution and Its Applications In Electronic-structure Calculations"

Physical Review B
48, 17573–17575 (1993).
doi:10.1103/PhysRevB.48.17573 [bibtex] [pdf]
[11] "Rotating A 3-dimensional Array In An Optimal Position For Vector Processing - Case-study For A 3-dimensional Fast Fourier-transform"

Computer Physics Communications
76, 294–300 (1993).
doi:10.1016/0010-4655(93)90057-J [bibtex]
[10] "Treatment of Semicore States In the Linearized Augmented-plane-wave Method and Other Linearized Electronic-structure Methods"

Physical Review B
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1991
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